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

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

data_antic60_0m
_database_code_depnum_ccdc_archive 'CCDC 1401373'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64 O6 P2'
_chemical_formula_weight         943.05

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.135(2)
_cell_length_b                   11.644(3)
_cell_length_c                   12.132(3)
_cell_angle_alpha                97.161(2)
_cell_angle_beta                 111.866(2)
_cell_angle_gamma                112.432(2)
_cell_volume                     1282.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6121
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.39

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32000
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.22
_reflns_number_total             6222
_reflns_number_gt                4568
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+1.0197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6222
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22823(4) 0.00550(4) 0.02150(4) 0.01543(11) Uani 1 1 d . . .
O2 O 0.50170(13) 0.23847(12) 0.05338(12) 0.0206(3) Uani 1 1 d . . .
C1 C -0.2038(2) -0.2895(2) 0.1601(2) 0.0320(5) Uani 1 1 d . . .
H1A H -0.2674 -0.3000 0.2003 0.048 Uiso 1 1 calc R . .
H1B H -0.2444 -0.3707 0.0936 0.048 Uiso 1 1 calc R . .
H1C H -0.1976 -0.2179 0.1241 0.048 Uiso 1 1 calc R . .
C2 C -0.0509(2) -0.25827(18) 0.25710(17) 0.0224(4) Uani 1 1 d . . .
C3 C 0.04507(18) -0.24481(17) 0.19087(16) 0.0197(3) Uani 1 1 d . . .
C4 C 0.09242(17) -0.13707(17) 0.15061(16) 0.0183(3) Uani 1 1 d . . .
H4 H 0.0656 -0.0707 0.1658 0.022 Uiso 1 1 calc R . .
C5 C 0.17854(17) -0.12292(16) 0.08824(15) 0.0167(3) Uani 1 1 d . . .
C6 C 0.38720(17) 0.00451(16) 0.02034(15) 0.0163(3) Uani 1 1 d . . .
C7 C 0.49686(17) 0.11852(16) 0.02597(16) 0.0165(3) Uani 1 1 d . . .
C8 C 0.39260(17) -0.11293(16) -0.00169(15) 0.0164(3) Uani 1 1 d . . .
O3 O 0.29118(13) -0.22692(12) -0.00253(12) 0.0205(3) Uani 1 1 d . . .
C10 C 0.21342(17) -0.22352(17) 0.06354(16) 0.0179(3) Uani 1 1 d . . .
C11 C 0.0134(2) -0.1297(2) 0.3593(2) 0.0359(5) Uani 1 1 d . . .
H11A H 0.1133 -0.1070 0.4191 0.054 Uiso 1 1 calc R . .
H11B H -0.0468 -0.1399 0.4027 0.054 Uiso 1 1 calc R . .
H11C H 0.0148 -0.0600 0.3213 0.054 Uiso 1 1 calc R . .
C12 C -0.0644(2) -0.3687(2) 0.3161(2) 0.0354(5) Uani 1 1 d . . .
H12A H -0.1221 -0.3714 0.3609 0.053 Uiso 1 1 calc R . .
H12B H 0.0333 -0.3530 0.3746 0.053 Uiso 1 1 calc R . .
H12C H -0.1129 -0.4524 0.2503 0.053 Uiso 1 1 calc R . .
C13 C 0.43181(18) 0.26313(17) 0.11979(16) 0.0181(3) Uani 1 1 d . . .
C14 C 0.30925(17) 0.16839(16) 0.12170(16) 0.0171(3) Uani 1 1 d . . .
C15 C 0.24682(17) 0.20965(17) 0.18909(16) 0.0179(3) Uani 1 1 d . . .
H15 H 0.1621 0.1464 0.1891 0.022 Uiso 1 1 calc R . .
C16 C 0.30478(18) 0.34026(17) 0.25611(16) 0.0188(3) Uani 1 1 d . . .
C17 C 0.42712(19) 0.43122(18) 0.25126(17) 0.0222(4) Uani 1 1 d . . .
H17 H 0.4685 0.5210 0.2957 0.027 Uiso 1 1 calc R . .
C18 C 0.48949(19) 0.39381(17) 0.18344(17) 0.0219(4) Uani 1 1 d . . .
H18 H 0.5717 0.4577 0.1806 0.026 Uiso 1 1 calc R . .
C19 C 0.22943(19) 0.37911(17) 0.32552(16) 0.0209(4) Uani 1 1 d . . .
C20 C 0.07729(19) 0.35143(18) 0.22795(19) 0.0261(4) Uani 1 1 d . . .
H20A H 0.0872 0.3949 0.1654 0.039 Uiso 1 1 calc R . .
H20B H 0.0314 0.3848 0.2695 0.039 Uiso 1 1 calc R . .
H20C H 0.0164 0.2570 0.1869 0.039 Uiso 1 1 calc R . .
C21 C 0.2113(2) 0.2974(2) 0.41357(19) 0.0323(5) Uani 1 1 d . . .
H21A H 0.1633 0.3233 0.4578 0.048 Uiso 1 1 calc R . .
H21B H 0.3076 0.3123 0.4743 0.048 Uiso 1 1 calc R . .
H21C H 0.1514 0.2045 0.3648 0.048 Uiso 1 1 calc R . .
C22 C 0.3137(2) 0.52413(19) 0.40148(19) 0.0285(4) Uani 1 1 d . . .
H22A H 0.3210 0.5771 0.3453 0.043 Uiso 1 1 calc R . .
H22B H 0.4120 0.5442 0.4627 0.043 Uiso 1 1 calc R . .
H22C H 0.2621 0.5439 0.4451 0.043 Uiso 1 1 calc R . .
O1 O 0.10995(12) -0.01909(12) -0.10228(11) 0.0192(3) Uani 1 1 d . . .
C24 C 0.08232(19) -0.34254(18) 0.16336(18) 0.0237(4) Uani 1 1 d . . .
H24 H 0.0503 -0.4178 0.1889 0.028 Uiso 1 1 calc R . .
C25 C 0.16463(19) -0.33300(18) 0.09983(18) 0.0230(4) Uani 1 1 d . . .
H25 H 0.1874 -0.4015 0.0813 0.028 Uiso 1 1 calc R . .
C26 C 0.4410(4) 1.1811(3) 0.6925(3) 0.0766(10) Uani 1 1 d . . .
H26A H 0.3563 1.1925 0.6430 0.115 Uiso 1 1 calc R . .
H26B H 0.5156 1.2156 0.6643 0.115 Uiso 1 1 calc R . .
H26C H 0.4815 1.2285 0.7809 0.115 Uiso 1 1 calc R . .
C27 C 0.3950(2) 1.0403(2) 0.6765(2) 0.0412(5) Uani 1 1 d . . .
C28 C 0.4634(3) 0.9770(3) 0.6372(2) 0.0507(7) Uani 1 1 d . . .
H28 H 0.5419 1.0245 0.6204 0.061 Uiso 1 1 calc R . .
C29 C 0.4164(3) 0.8453(3) 0.6230(2) 0.0560(8) Uani 1 1 d . . .
H29 H 0.4626 0.8025 0.5959 0.067 Uiso 1 1 calc R . .
C30 C 0.3034(3) 0.7754(3) 0.6476(2) 0.0602(8) Uani 1 1 d . . .
H30 H 0.2713 0.6847 0.6372 0.072 Uiso 1 1 calc R . .
C31 C 0.2384(3) 0.8372(3) 0.6869(2) 0.0528(7) Uani 1 1 d . . .
H31 H 0.1611 0.7896 0.7049 0.063 Uiso 1 1 calc R . .
C32 C 0.2825(2) 0.9664(3) 0.7009(2) 0.0399(5) Uani 1 1 d . . .
H32 H 0.2348 1.0072 0.7283 0.048 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
P1 O1 1.4844(13) . ?
P1 C6 1.7798(16) . ?
P1 C14 1.7864(18) . ?
P1 C5 1.7894(18) . ?
O2 C7 1.370(2) . ?
O2 C13 1.3846(19) . ?
C1 C2 1.531(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C11 1.532(3) . ?
C2 C12 1.533(3) . ?
C2 C3 1.535(2) . ?
C3 C4 1.389(2) . ?
C3 C24 1.395(2) . ?
C4 C5 1.404(2) . ?
C4 H4 0.9500 . ?
C5 C10 1.400(2) . ?
C6 C8 1.389(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.390(2) 2_655 ?
C8 O3 1.372(2) . ?
C8 C7 1.390(2) 2_655 ?
O3 C10 1.3889(19) . ?
C10 C25 1.380(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.384(2) . ?
C13 C14 1.400(2) . ?
C14 C15 1.401(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(2) . ?
C16 C19 1.529(2) . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.530(2) . ?
C19 C21 1.534(3) . ?
C19 C20 1.539(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.481(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.384(3) . ?
C27 C28 1.401(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.356(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.357(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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 P1 C6 115.53(7) . . ?
O1 P1 C14 112.29(7) . . ?
C6 P1 C14 99.24(8) . . ?
O1 P1 C5 112.92(7) . . ?
C6 P1 C5 99.11(8) . . ?
C14 P1 C5 116.42(8) . . ?
C7 O2 C13 120.53(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C11 109.29(16) . . ?
C1 C2 C12 108.46(16) . . ?
C11 C2 C12 109.00(17) . . ?
C1 C2 C3 108.23(15) . . ?
C11 C2 C3 109.96(15) . . ?
C12 C2 C3 111.85(15) . . ?
C4 C3 C24 117.38(15) . . ?
C4 C3 C2 120.96(15) . . ?
C24 C3 C2 121.59(16) . . ?
C3 C4 C5 122.27(16) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C10 C5 C4 118.00(16) . . ?
C10 C5 P1 117.38(12) . . ?
C4 C5 P1 124.16(13) . . ?
C8 C6 C7 120.39(15) . . ?
C8 C6 P1 119.67(12) . . ?
C7 C6 P1 119.45(13) . . ?
O2 C7 C8 117.17(15) . 2_655 ?
O2 C7 C6 123.24(14) . . ?
C8 C7 C6 119.59(15) 2_655 . ?
O3 C8 C6 122.83(14) . . ?
O3 C8 C7 117.26(14) . 2_655 ?
C6 C8 C7 119.90(15) . 2_655 ?
C8 O3 C10 120.34(13) . . ?
C25 C10 O3 114.32(15) . . ?
C25 C10 C5 120.80(15) . . ?
O3 C10 C5 124.81(15) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 O2 114.38(15) . . ?
C18 C13 C14 120.57(15) . . ?
O2 C13 C14 125.00(15) . . ?
C13 C14 C15 118.22(15) . . ?
C13 C14 P1 117.53(12) . . ?
C15 C14 P1 123.72(13) . . ?
C16 C15 C14 122.26(15) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.38(15) . . ?
C15 C16 C19 119.61(15) . . ?
C17 C16 C19 122.94(15) . . ?
C18 C17 C16 121.69(16) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C13 C18 C17 119.84(16) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C16 C19 C22 112.51(15) . . ?
C16 C19 C21 110.09(15) . . ?
C22 C19 C21 108.90(16) . . ?
C16 C19 C20 108.06(14) . . ?
C22 C19 C20 108.23(15) . . ?
C21 C19 C20 108.97(15) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 C3 121.87(17) . . ?
C25 C24 H24 119.1 . . ?
C3 C24 H24 119.1 . . ?
C10 C25 C24 119.65(16) . . ?
C10 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.5(2) . . ?
C32 C27 C26 120.8(3) . . ?
C28 C27 C26 121.8(3) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 121.9(2) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?

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 C2 C3 C4 72.0(2) . . . . ?
C11 C2 C3 C4 -47.3(2) . . . . ?
C12 C2 C3 C4 -168.55(17) . . . . ?
C1 C2 C3 C24 -104.8(2) . . . . ?
C11 C2 C3 C24 135.84(19) . . . . ?
C12 C2 C3 C24 14.6(2) . . . . ?
C24 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C5 -179.08(16) . . . . ?
C3 C4 C5 C10 1.8(2) . . . . ?
C3 C4 C5 P1 173.88(13) . . . . ?
O1 P1 C5 C10 92.02(14) . . . . ?
C6 P1 C5 C10 -30.78(14) . . . . ?
C14 P1 C5 C10 -135.92(13) . . . . ?
O1 P1 C5 C4 -80.11(16) . . . . ?
C6 P1 C5 C4 157.09(14) . . . . ?
C14 P1 C5 C4 51.95(16) . . . . ?
O1 P1 C6 C8 -86.10(15) . . . . ?
C14 P1 C6 C8 153.66(14) . . . . ?
C5 P1 C6 C8 34.81(15) . . . . ?
O1 P1 C6 C7 85.94(15) . . . . ?
C14 P1 C6 C7 -34.29(15) . . . . ?
C5 P1 C6 C7 -153.15(14) . . . . ?
C13 O2 C7 C8 -157.15(15) . . . 2_655 ?
C13 O2 C7 C6 23.5(2) . . . . ?
C8 C6 C7 O2 -176.71(15) . . . . ?
P1 C6 C7 O2 11.3(2) . . . . ?
C8 C6 C7 C8 4.0(3) . . . 2_655 ?
P1 C6 C7 C8 -167.99(13) . . . 2_655 ?
C7 C6 C8 O3 176.94(15) . . . . ?
P1 C6 C8 O3 -11.1(2) . . . . ?
C7 C6 C8 C7 -4.0(3) . . . 2_655 ?
P1 C6 C8 C7 167.96(13) . . . 2_655 ?
C6 C8 O3 C10 -25.0(2) . . . . ?
C7 C8 O3 C10 155.91(15) 2_655 . . . ?
C8 O3 C10 C25 -153.96(15) . . . . ?
C8 O3 C10 C5 29.1(2) . . . . ?
C4 C5 C10 C25 -0.1(2) . . . . ?
P1 C5 C10 C25 -172.76(14) . . . . ?
C4 C5 C10 O3 176.65(15) . . . . ?
P1 C5 C10 O3 4.0(2) . . . . ?
C7 O2 C13 C18 155.38(15) . . . . ?
C7 O2 C13 C14 -27.1(2) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
O2 C13 C14 C15 -177.15(15) . . . . ?
C18 C13 C14 P1 172.26(14) . . . . ?
O2 C13 C14 P1 -5.1(2) . . . . ?
O1 P1 C14 C13 -91.78(14) . . . . ?
C6 P1 C14 C13 30.81(15) . . . . ?
C5 P1 C14 C13 135.88(13) . . . . ?
O1 P1 C14 C15 79.75(16) . . . . ?
C6 P1 C14 C15 -157.66(15) . . . . ?
C5 P1 C14 C15 -52.60(17) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
P1 C14 C15 C16 -173.15(13) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C19 178.75(15) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C19 C16 C17 C18 -177.30(17) . . . . ?
O2 C13 C18 C17 178.70(16) . . . . ?
C14 C13 C18 C17 1.0(3) . . . . ?
C16 C17 C18 C13 -1.0(3) . . . . ?
C15 C16 C19 C22 175.86(16) . . . . ?
C17 C16 C19 C22 -7.3(2) . . . . ?
C15 C16 C19 C21 54.2(2) . . . . ?
C17 C16 C19 C21 -128.96(19) . . . . ?
C15 C16 C19 C20 -64.7(2) . . . . ?
C17 C16 C19 C20 112.13(19) . . . . ?
C4 C3 C24 C25 0.8(3) . . . . ?
C2 C3 C24 C25 177.74(17) . . . . ?
O3 C10 C25 C24 -178.24(16) . . . . ?
C5 C10 C25 C24 -1.1(3) . . . . ?
C3 C24 C25 C10 0.8(3) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C29 -179.7(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C27 -0.3(4) . . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
C26 C27 C32 C31 180.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_166syn_0m
_database_code_depnum_ccdc_archive 'CCDC 1401374'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 Cl12 O6 P2'
_chemical_formula_weight         1236.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.0579(14)
_cell_length_b                   17.329(2)
_cell_length_c                   27.445(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2630(10)
_cell_angle_gamma                90.00
_cell_volume                     5733.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8994
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32282
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.59
_reflns_number_total             13151
_reflns_number_gt                10317
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0474P)²+3.8990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13151
_refine_ls_number_parameters     697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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
P1 P 0.28771(4) 0.29171(3) 0.100024(16) 0.01765(10) Uani 1 1 d . . .
P2 P -0.13058(4) 0.28969(3) -0.042436(17) 0.01900(11) Uani 1 1 d . . .
Cl1 Cl 0.22421(5) 0.14040(4) -0.06026(2) 0.04280(15) Uani 1 1 d . . .
Cl2 Cl 0.44265(6) 0.28314(4) -0.02543(2) 0.04480(16) Uani 1 1 d . . .
Cl3 Cl 0.53865(6) 0.29290(4) -0.12058(2) 0.04042(14) Uani 1 1 d . . .
Cl4 Cl 0.15634(7) 0.27820(4) -0.11301(3) 0.05416(19) Uani 1 1 d . . .
Cl5 Cl 0.53371(6) 0.14705(4) -0.07132(3) 0.05134(18) Uani 1 1 d . . .
Cl6 Cl 0.13392(6) 0.12875(4) -0.15775(2) 0.04603(16) Uani 1 1 d . . .
O1 O -0.23595(11) 0.29931(9) -0.01585(5) 0.0256(3) Uani 1 1 d . . .
O2 O 0.20361(11) 0.42746(8) 0.03472(5) 0.0219(3) Uani 1 1 d . . .
O3 O 0.25086(11) 0.29386(8) 0.15152(5) 0.0239(3) Uani 1 1 d . . .
O4 O 0.17099(11) 0.15125(8) 0.05869(5) 0.0223(3) Uani 1 1 d . . .
O5 O -0.01385(12) 0.15006(8) 0.00276(5) 0.0233(3) Uani 1 1 d . . .
O6 O 0.03148(12) 0.42537(8) -0.02407(5) 0.0253(3) Uani 1 1 d . . .
C21 C 0.36225(15) 0.37547(11) 0.08297(6) 0.0181(4) Uani 1 1 d . . .
C3 C 0.17979(15) 0.29128(11) 0.05485(6) 0.0190(4) Uani 1 1 d . . .
C22 C 0.36283(16) 0.50218(11) 0.04593(7) 0.0226(4) Uani 1 1 d . . .
H1 H 0.3258 0.5415 0.0278 0.027 Uiso 1 1 calc R . .
C15 C -0.06712(16) 0.13806(12) -0.04226(7) 0.0209(4) Uani 1 1 d . . .
C27 C 0.35367(16) 0.20335(11) 0.08440(6) 0.0199(4) Uani 1 1 d . . .
C4 C 0.14792(15) 0.35888(11) 0.03103(7) 0.0197(4) Uani 1 1 d . . .
C5 C 0.03380(16) 0.22041(11) 0.01335(6) 0.0200(4) Uani 1 1 d . . .
C28 C 0.28591(16) 0.14417(11) 0.06628(6) 0.0203(4) Uani 1 1 d . . .
C9 C -0.01833(17) 0.49287(12) -0.09458(8) 0.0252(4) Uani 1 1 d . . .
H2 H 0.0310 0.5323 -0.0836 0.030 Uiso 1 1 calc R . .
C6 C 0.05496(16) 0.35778(11) -0.00032(7) 0.0204(4) Uani 1 1 d . . .
C10 C -0.16358(16) 0.37979(12) -0.12640(7) 0.0223(4) Uani 1 1 d . . .
H3 H -0.2148 0.3412 -0.1368 0.027 Uiso 1 1 calc R . .
C23 C 0.52622(16) 0.45833(11) 0.09199(7) 0.0203(4) Uani 1 1 d . . .
C7 C 0.12818(16) 0.22091(11) 0.04334(6) 0.0194(4) Uani 1 1 d . . .
C11 C -0.07725(17) 0.50172(12) -0.13796(7) 0.0256(4) Uani 1 1 d . . .
H4 H -0.0677 0.5474 -0.1565 0.031 Uiso 1 1 calc R . .
C16 C -0.16770(16) 0.10134(12) -0.13266(7) 0.0219(4) Uani 1 1 d . . .
C8 C -0.00588(15) 0.28986(11) -0.00638(6) 0.0192(4) Uani 1 1 d . . .
C17 C -0.11843(15) 0.19637(12) -0.06974(7) 0.0204(4) Uani 1 1 d . . .
C24 C 0.30961(15) 0.43265(11) 0.05491(6) 0.0193(4) Uani 1 1 d . . .
C12 C -0.10387(15) 0.36838(11) -0.08242(7) 0.0205(4) Uani 1 1 d . . .
C13 C -0.15111(16) 0.44461(12) -0.15521(7) 0.0225(4) Uani 1 1 d . . .
C29 C 0.51457(17) 0.11774(12) 0.08042(7) 0.0241(4) Uani 1 1 d . . .
C33 C -0.21893(18) 0.45562(12) -0.20274(7) 0.0253(4) Uani 1 1 d . . .
C34 C -0.21763(17) 0.07939(12) -0.18281(7) 0.0261(4) Uani 1 1 d . . .
C30 C 0.44283(18) 0.06027(12) 0.06225(7) 0.0260(4) Uani 1 1 d . . .
H5 H 0.4726 0.0112 0.0544 0.031 Uiso 1 1 calc R . .
C1 C 0.54657(17) 0.24764(12) -0.06326(7) 0.0263(4) Uani 1 1 d . . .
H49 H 0.6207 0.2590 -0.0478 0.032 Uiso 1 1 calc R . .
C25 C 0.47042(17) 0.51394(11) 0.06354(7) 0.0230(4) Uani 1 1 d . . .
H6 H 0.5071 0.5609 0.0561 0.028 Uiso 1 1 calc R . .
C31 C 0.33005(17) 0.07278(11) 0.05545(7) 0.0238(4) Uani 1 1 d . . .
H7 H 0.2834 0.0326 0.0434 0.029 Uiso 1 1 calc R . .
C26 C 0.46960(16) 0.39053(11) 0.10171(7) 0.0197(4) Uani 1 1 d . . .
H8 H 0.5048 0.3528 0.1218 0.024 Uiso 1 1 calc R . .
C18 C -0.16813(16) 0.17587(12) -0.11487(7) 0.0218(4) Uani 1 1 d . . .
H9 H -0.2034 0.2150 -0.1339 0.026 Uiso 1 1 calc R . .
C2 C 0.21427(19) 0.18576(14) -0.11795(8) 0.0330(5) Uani 1 1 d . . .
H50 H 0.2905 0.1907 -0.1313 0.040 Uiso 1 1 calc R . .
C32 C 0.46745(16) 0.18879(11) 0.09089(7) 0.0225(4) Uani 1 1 d . . .
H10 H 0.5140 0.2290 0.1029 0.027 Uiso 1 1 calc R . .
C19 C -0.06777(17) 0.06249(12) -0.05859(7) 0.0240(4) Uani 1 1 d . . .
H11 H -0.0341 0.0230 -0.0393 0.029 Uiso 1 1 calc R . .
C35 C -0.1239(2) 0.04890(14) -0.21469(8) 0.0349(5) Uani 1 1 d . . .
H22 H -0.0692 0.0899 -0.2196 0.052 Uiso 1 1 calc R . .
H23 H -0.1548 0.0325 -0.2463 0.052 Uiso 1 1 calc R . .
H24 H -0.0878 0.0049 -0.1985 0.052 Uiso 1 1 calc R . .
C36 C 0.63803(18) 0.10067(13) 0.08957(8) 0.0304(5) Uani 1 1 d . . .
C14 C -0.03095(15) 0.42657(12) -0.06696(7) 0.0214(4) Uani 1 1 d . . .
C37 C 0.7169(2) 0.40168(15) 0.10118(14) 0.0555(8) Uani 1 1 d . . .
H31 H 0.6876 0.3551 0.1165 0.083 Uiso 1 1 calc R . .
H32 H 0.7927 0.4111 0.1133 0.083 Uiso 1 1 calc R . .
H33 H 0.7173 0.3947 0.0658 0.083 Uiso 1 1 calc R . .
C20 C -0.11751(17) 0.04454(12) -0.10308(7) 0.0240(4) Uani 1 1 d . . .
H12 H -0.1177 -0.0075 -0.1139 0.029 Uiso 1 1 calc R . .
C38 C 0.69820(19) 0.54331(14) 0.09350(9) 0.0351(5) Uani 1 1 d . . .
H34 H 0.7018 0.5395 0.0579 0.053 Uiso 1 1 calc R . .
H35 H 0.7734 0.5481 0.1074 0.053 Uiso 1 1 calc R . .
H36 H 0.6546 0.5888 0.1022 0.053 Uiso 1 1 calc R . .
C39 C 0.64331(17) 0.47090(12) 0.11361(8) 0.0268(4) Uani 1 1 d . . .
C40 C -0.3062(2) 0.01664(16) -0.17704(8) 0.0425(6) Uani 1 1 d . . .
H25 H -0.2724 -0.0292 -0.1619 0.064 Uiso 1 1 calc R . .
H26 H -0.3375 0.0030 -0.2092 0.064 Uiso 1 1 calc R . .
H27 H -0.3653 0.0360 -0.1564 0.064 Uiso 1 1 calc R . .
C41 C 0.6481(2) 0.04129(16) 0.13102(9) 0.0444(6) Uani 1 1 d . . .
H40 H 0.6143 0.0622 0.1604 0.067 Uiso 1 1 calc R . .
H41 H 0.7266 0.0301 0.1378 0.067 Uiso 1 1 calc R . .
H42 H 0.6098 -0.0063 0.1213 0.067 Uiso 1 1 calc R . .
C42 C 0.7039(2) 0.17354(15) 0.10392(12) 0.0508(7) Uani 1 1 d . . .
H43 H 0.6933 0.2130 0.0787 0.076 Uiso 1 1 calc R . .
H44 H 0.7829 0.1608 0.1072 0.076 Uiso 1 1 calc R . .
H45 H 0.6774 0.1933 0.1350 0.076 Uiso 1 1 calc R . .
C43 C -0.2705(2) 0.14916(14) -0.20867(8) 0.0351(5) Uani 1 1 d . . .
H28 H -0.3306 0.1695 -0.1890 0.053 Uiso 1 1 calc R . .
H29 H -0.3003 0.1333 -0.2406 0.053 Uiso 1 1 calc R . .
H30 H -0.2142 0.1893 -0.2130 0.053 Uiso 1 1 calc R . .
C44 C -0.3276(3) 0.4937(3) -0.19056(10) 0.0804(13) Uani 1 1 d . . .
H13 H -0.3135 0.5466 -0.1794 0.121 Uiso 1 1 calc R . .
H14 H -0.3635 0.4645 -0.1647 0.121 Uiso 1 1 calc R . .
H15 H -0.3761 0.4948 -0.2197 0.121 Uiso 1 1 calc R . .
C45 C 0.6896(2) 0.06733(16) 0.04356(9) 0.0432(6) Uani 1 1 d . . .
H46 H 0.6499 0.0203 0.0338 0.065 Uiso 1 1 calc R . .
H47 H 0.7678 0.0551 0.0503 0.065 Uiso 1 1 calc R . .
H48 H 0.6842 0.1053 0.0172 0.065 Uiso 1 1 calc R . .
C46 C 0.6353(2) 0.4792(2) 0.16878(9) 0.0573(8) Uani 1 1 d . . .
H37 H 0.5903 0.5246 0.1763 0.086 Uiso 1 1 calc R . .
H38 H 0.7098 0.4855 0.1832 0.086 Uiso 1 1 calc R . .
H39 H 0.6006 0.4330 0.1822 0.086 Uiso 1 1 calc R . .
C47 C -0.2474(4) 0.37835(17) -0.22631(11) 0.0747(12) Uani 1 1 d . . .
H16 H -0.2870 0.3872 -0.2574 0.112 Uiso 1 1 calc R . .
H17 H -0.2945 0.3485 -0.2046 0.112 Uiso 1 1 calc R . .
H18 H -0.1789 0.3496 -0.2321 0.112 Uiso 1 1 calc R . .
C48 C -0.1574(4) 0.5032(3) -0.23905(11) 0.1004(18) Uani 1 1 d . . .
H19 H -0.1986 0.5035 -0.2702 0.151 Uiso 1 1 calc R . .
H20 H -0.0836 0.4810 -0.2437 0.151 Uiso 1 1 calc R . .
H21 H -0.1498 0.5562 -0.2269 0.151 Uiso 1 1 calc R . .
Cl7 Cl 0.00761(7) 0.14766(4) 0.16210(3) 0.0592(2) Uani 1 1 d . B .
Cl10 Cl 0.5226(3) 0.2470(2) 0.21647(11) 0.0435(11) Uani 0.51(2) 1 d P A 3
Cl11 Cl 0.4186(3) 0.3523(4) 0.28520(18) 0.0404(10) Uani 0.49(2) 1 d P A 4
Cl12 Cl 0.3234(6) 0.1964(4) 0.2774(2) 0.0815(15) Uani 0.49(2) 1 d P A 4
Cl8 Cl 0.0401(7) 0.2265(6) 0.25265(18) 0.1078(19) Uani 0.56(2) 1 d P B 2
C49 C 0.0300(2) 0.23831(16) 0.18857(11) 0.0459(6) Uani 1 1 d . . .
H51 H 0.1046 0.2566 0.1783 0.05(7) Uiso 0.44(2) 1 calc PR B 1
H52 H 0.1010 0.2603 0.1766 0.07(7) Uiso 0.56(2) 1 calc PR B 2
C50 C 0.3941(2) 0.2652(2) 0.24373(10) 0.0609(9) Uani 1 1 d . . .
H53 H 0.3379 0.2770 0.2175 0.019(16) Uiso 0.51(2) 1 calc PR A 3
H54 H 0.3456 0.2815 0.2155 0.15(6) Uiso 0.49(2) 1 calc PR A 4
Cl9 Cl -0.0713(6) 0.3002(3) 0.1606(7) 0.092(2) Uani 0.44(2) 1 d P B 1
Cl13 Cl -0.0779(4) 0.3019(3) 0.17500(17) 0.0666(9) Uani 0.56(2) 1 d P B 2
Cl14 Cl 0.0292(7) 0.2401(5) 0.2500(3) 0.0853(19) Uani 0.44(2) 1 d P B 1
Cl15 Cl 0.5165(5) 0.2285(9) 0.2214(3) 0.106(2) Uani 0.49(2) 1 d P A 4
Cl16 Cl 0.4063(7) 0.3378(6) 0.2779(3) 0.0767(17) Uani 0.51(2) 1 d P A 3
Cl17 Cl 0.3515(10) 0.1824(6) 0.2749(2) 0.091(2) Uani 0.51(2) 1 d P A 3


_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
P1 O3 1.4914(14) . ?
P1 C21 1.7755(19) . ?
P1 C3 1.7774(18) . ?
P1 C27 1.782(2) . ?
P2 O1 1.4885(14) . ?
P2 C8 1.7818(18) . ?
P2 C12 1.784(2) . ?
P2 C17 1.790(2) . ?
Cl1 C2 1.769(2) . ?
Cl2 C1 1.756(2) . ?
Cl3 C1 1.759(2) . ?
Cl4 C2 1.754(2) . ?
Cl5 C1 1.764(2) . ?
Cl6 C2 1.750(2) . ?
O2 C4 1.368(2) . ?
O2 C24 1.385(2) . ?
O4 C7 1.375(2) . ?
O4 C28 1.402(2) . ?
O5 C5 1.376(2) . ?
O5 C15 1.395(2) . ?
O6 C6 1.367(2) . ?
O6 C14 1.383(2) . ?
C21 C24 1.399(3) . ?
C21 C26 1.407(3) . ?
C3 C4 1.392(3) . ?
C3 C7 1.402(3) . ?
C22 C25 1.389(3) . ?
C22 C24 1.390(3) . ?
C15 C19 1.384(3) . ?
C15 C17 1.397(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.402(3) . ?
C4 C6 1.398(3) . ?
C5 C7 1.390(3) . ?
C5 C8 1.400(3) . ?
C28 C31 1.382(3) . ?
C9 C11 1.381(3) . ?
C9 C14 1.387(3) . ?
C6 C8 1.395(3) . ?
C10 C13 1.384(3) . ?
C10 C12 1.406(3) . ?
C23 C26 1.388(3) . ?
C23 C25 1.403(3) . ?
C23 C39 1.535(3) . ?
C11 C13 1.406(3) . ?
C16 C18 1.381(3) . ?
C16 C20 1.404(3) . ?
C16 C34 1.538(3) . ?
C17 C18 1.410(3) . ?
C12 C14 1.398(3) . ?
C13 C33 1.536(3) . ?
C29 C32 1.389(3) . ?
C29 C30 1.403(3) . ?
C29 C36 1.533(3) . ?
C33 C48 1.502(3) . ?
C33 C44 1.511(4) . ?
C33 C47 1.523(3) . ?
C34 C43 1.533(3) . ?
C34 C40 1.535(3) . ?
C34 C35 1.539(3) . ?
C30 C31 1.386(3) . ?
C19 C20 1.384(3) . ?
C36 C45 1.533(3) . ?
C36 C41 1.537(3) . ?
C36 C42 1.538(3) . ?
C37 C39 1.535(3) . ?
C38 C39 1.528(3) . ?
C39 C46 1.526(3) . ?
Cl7 C49 1.749(3) . ?
Cl10 C50 1.764(5) . ?
Cl11 C50 1.910(7) . ?
Cl12 C50 1.743(7) . ?
Cl8 C49 1.772(6) . ?
C49 Cl14 1.687(8) . ?
C49 Cl13 1.739(6) . ?
C49 Cl9 1.785(7) . ?
C50 Cl16 1.574(13) . ?
C50 Cl15 1.732(6) . ?
C50 Cl17 1.753(6) . ?

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
O3 P1 C21 113.11(8) . . ?
O3 P1 C3 115.61(8) . . ?
C21 P1 C3 100.76(9) . . ?
O3 P1 C27 113.16(9) . . ?
C21 P1 C27 114.06(9) . . ?
C3 P1 C27 98.76(9) . . ?
O1 P2 C8 116.52(8) . . ?
O1 P2 C12 112.55(9) . . ?
C8 P2 C12 100.29(9) . . ?
O1 P2 C17 112.66(9) . . ?
C8 P2 C17 99.10(9) . . ?
C12 P2 C17 114.56(9) . . ?
C4 O2 C24 122.24(15) . . ?
C7 O4 C28 119.03(14) . . ?
C5 O5 C15 120.06(14) . . ?
C6 O6 C14 121.45(15) . . ?
C24 C21 C26 118.20(17) . . ?
C24 C21 P1 119.87(14) . . ?
C26 C21 P1 121.50(14) . . ?
C4 C3 C7 120.65(16) . . ?
C4 C3 P1 120.97(14) . . ?
C7 C3 P1 118.38(14) . . ?
C25 C22 C24 119.78(18) . . ?
C19 C15 O5 115.27(17) . . ?
C19 C15 C17 120.68(17) . . ?
O5 C15 C17 124.05(17) . . ?
C28 C27 C32 118.44(18) . . ?
C28 C27 P1 117.14(15) . . ?
C32 C27 P1 124.38(15) . . ?
O2 C4 C3 124.51(16) . . ?
O2 C4 C6 116.31(17) . . ?
C3 C4 C6 119.14(17) . . ?
O5 C5 C7 117.60(17) . . ?
O5 C5 C8 122.86(16) . . ?
C7 C5 C8 119.48(17) . . ?
C31 C28 C27 120.62(18) . . ?
C31 C28 O4 115.49(17) . . ?
C27 C28 O4 123.88(17) . . ?
C11 C9 C14 120.17(19) . . ?
O6 C6 C8 124.28(16) . . ?
O6 C6 C4 115.89(17) . . ?
C8 C6 C4 119.82(17) . . ?
C13 C10 C12 123.01(18) . . ?
C26 C23 C25 117.16(17) . . ?
C26 C23 C39 119.88(17) . . ?
C25 C23 C39 122.93(18) . . ?
O4 C7 C5 118.21(17) . . ?
O4 C7 C3 122.19(16) . . ?
C5 C7 C3 119.51(17) . . ?
C9 C11 C13 121.46(19) . . ?
C18 C16 C20 117.14(17) . . ?
C18 C16 C34 122.92(18) . . ?
C20 C16 C34 119.94(18) . . ?
C6 C8 C5 120.33(17) . . ?
C6 C8 P2 120.19(15) . . ?
C5 C8 P2 119.37(14) . . ?
C15 C17 C18 117.82(18) . . ?
C15 C17 P2 117.83(14) . . ?
C18 C17 P2 123.95(15) . . ?
O2 C24 C22 114.28(16) . . ?
O2 C24 C21 125.30(17) . . ?
C22 C24 C21 120.41(17) . . ?
C14 C12 C10 117.77(18) . . ?
C14 C12 P2 119.06(14) . . ?
C10 C12 P2 122.66(15) . . ?
C10 C13 C11 117.04(18) . . ?
C10 C13 C33 121.57(18) . . ?
C11 C13 C33 121.32(18) . . ?
C32 C29 C30 116.80(19) . . ?
C32 C29 C36 122.51(18) . . ?
C30 C29 C36 120.66(18) . . ?
C48 C33 C44 110.5(3) . . ?
C48 C33 C47 108.1(3) . . ?
C44 C33 C47 106.9(3) . . ?
C48 C33 C13 111.7(2) . . ?
C44 C33 C13 108.32(17) . . ?
C47 C33 C13 111.23(18) . . ?
C43 C34 C40 108.86(19) . . ?
C43 C34 C16 111.69(17) . . ?
C40 C34 C16 110.04(17) . . ?
C43 C34 C35 108.10(18) . . ?
C40 C34 C35 109.71(19) . . ?
C16 C34 C35 108.41(17) . . ?
C31 C30 C29 122.16(19) . . ?
Cl2 C1 Cl3 110.32(12) . . ?
Cl2 C1 Cl5 111.01(11) . . ?
Cl3 C1 Cl5 109.01(12) . . ?
C22 C25 C23 121.72(18) . . ?
C28 C31 C30 119.51(18) . . ?
C23 C26 C21 122.66(18) . . ?
C16 C18 C17 122.79(18) . . ?
Cl6 C2 Cl4 110.36(13) . . ?
Cl6 C2 Cl1 109.48(13) . . ?
Cl4 C2 Cl1 110.84(12) . . ?
C29 C32 C27 122.47(18) . . ?
C20 C19 C15 119.84(19) . . ?
C45 C36 C29 110.38(18) . . ?
C45 C36 C41 109.3(2) . . ?
C29 C36 C41 108.12(19) . . ?
C45 C36 C42 107.7(2) . . ?
C29 C36 C42 112.16(18) . . ?
C41 C36 C42 109.2(2) . . ?
O6 C14 C9 114.42(17) . . ?
O6 C14 C12 125.05(18) . . ?
C9 C14 C12 120.52(17) . . ?
C19 C20 C16 121.69(19) . . ?
C46 C39 C38 108.6(2) . . ?
C46 C39 C37 110.1(2) . . ?
C38 C39 C37 107.7(2) . . ?
C46 C39 C23 108.61(18) . . ?
C38 C39 C23 112.28(17) . . ?
C37 C39 C23 109.54(18) . . ?
Cl14 C49 Cl13 100.5(3) . . ?
Cl14 C49 Cl7 115.3(4) . . ?
Cl13 C49 Cl7 111.9(2) . . ?
Cl14 C49 Cl8 8.8(4) . . ?
Cl13 C49 Cl8 108.7(3) . . ?
Cl7 C49 Cl8 108.4(4) . . ?
Cl14 C49 Cl9 113.6(6) . . ?
Cl13 C49 Cl9 13.1(6) . . ?
Cl7 C49 Cl9 105.3(4) . . ?
Cl8 C49 Cl9 121.8(5) . . ?
Cl16 C50 Cl15 115.8(4) . . ?
Cl16 C50 Cl12 105.8(3) . . ?
Cl15 C50 Cl12 111.5(6) . . ?
Cl16 C50 Cl17 112.8(4) . . ?
Cl15 C50 Cl17 97.7(3) . . ?
Cl12 C50 Cl17 13.9(5) . . ?
Cl16 C50 Cl10 108.9(3) . . ?
Cl15 C50 Cl10 11.6(6) . . ?
Cl12 C50 Cl10 123.2(3) . . ?
Cl17 C50 Cl10 109.3(5) . . ?
Cl16 C50 Cl11 3.5(4) . . ?
Cl15 C50 Cl11 112.3(4) . . ?
Cl12 C50 Cl11 107.3(3) . . ?
Cl17 C50 Cl11 113.5(4) . . ?
Cl10 C50 Cl11 105.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 C21 C24 -102.13(15) . . . . ?
C3 P1 C21 C24 21.89(16) . . . . ?
C27 P1 C21 C24 126.65(15) . . . . ?
O3 P1 C21 C26 70.24(17) . . . . ?
C3 P1 C21 C26 -165.74(15) . . . . ?
C27 P1 C21 C26 -60.98(17) . . . . ?
O3 P1 C3 C4 98.70(16) . . . . ?
C21 P1 C3 C4 -23.59(17) . . . . ?
C27 P1 C3 C4 -140.28(16) . . . . ?
O3 P1 C3 C7 -82.01(17) . . . . ?
C21 P1 C3 C7 155.70(15) . . . . ?
C27 P1 C3 C7 39.01(16) . . . . ?
C5 O5 C15 C19 152.18(17) . . . . ?
C5 O5 C15 C17 -28.6(3) . . . . ?
O3 P1 C27 C28 89.46(15) . . . . ?
C21 P1 C27 C28 -139.35(14) . . . . ?
C3 P1 C27 C28 -33.34(16) . . . . ?
O3 P1 C27 C32 -87.96(18) . . . . ?
C21 P1 C27 C32 43.23(19) . . . . ?
C3 P1 C27 C32 149.23(17) . . . . ?
C24 O2 C4 C3 13.2(3) . . . . ?
C24 O2 C4 C6 -164.65(16) . . . . ?
C7 C3 C4 O2 -170.17(17) . . . . ?
P1 C3 C4 O2 9.1(3) . . . . ?
C7 C3 C4 C6 7.6(3) . . . . ?
P1 C3 C4 C6 -173.08(14) . . . . ?
C15 O5 C5 C7 -147.69(17) . . . . ?
C15 O5 C5 C8 29.5(3) . . . . ?
C32 C27 C28 C31 0.6(3) . . . . ?
P1 C27 C28 C31 -177.01(14) . . . . ?
C32 C27 C28 O4 179.29(16) . . . . ?
P1 C27 C28 O4 1.7(2) . . . . ?
C7 O4 C28 C31 -146.09(17) . . . . ?
C7 O4 C28 C27 35.1(2) . . . . ?
C14 O6 C6 C8 -21.1(3) . . . . ?
C14 O6 C6 C4 157.60(17) . . . . ?
O2 C4 C6 O6 0.7(2) . . . . ?
C3 C4 C6 O6 -177.25(16) . . . . ?
O2 C4 C6 C8 179.54(16) . . . . ?
C3 C4 C6 C8 1.5(3) . . . . ?
C28 O4 C7 C5 147.77(17) . . . . ?
C28 O4 C7 C3 -28.8(2) . . . . ?
O5 C5 C7 O4 3.0(3) . . . . ?
C8 C5 C7 O4 -174.30(16) . . . . ?
O5 C5 C7 C3 179.64(16) . . . . ?
C8 C5 C7 C3 2.4(3) . . . . ?
C4 C3 C7 O4 166.89(17) . . . . ?
P1 C3 C7 O4 -12.4(2) . . . . ?
C4 C3 C7 C5 -9.6(3) . . . . ?
P1 C3 C7 C5 171.06(14) . . . . ?
C14 C9 C11 C13 0.1(3) . . . . ?
O6 C6 C8 C5 169.92(17) . . . . ?
C4 C6 C8 C5 -8.8(3) . . . . ?
O6 C6 C8 P2 -6.3(3) . . . . ?
C4 C6 C8 P2 175.05(14) . . . . ?
O5 C5 C8 C6 -170.35(17) . . . . ?
C7 C5 C8 C6 6.8(3) . . . . ?
O5 C5 C8 P2 5.9(2) . . . . ?
C7 C5 C8 P2 -177.02(14) . . . . ?
O1 P2 C8 C6 -95.55(17) . . . . ?
C12 P2 C8 C6 26.20(17) . . . . ?
C17 P2 C8 C6 143.39(15) . . . . ?
O1 P2 C8 C5 88.23(16) . . . . ?
C12 P2 C8 C5 -150.02(15) . . . . ?
C17 P2 C8 C5 -32.84(16) . . . . ?
C19 C15 C17 C18 -1.5(3) . . . . ?
O5 C15 C17 C18 179.38(17) . . . . ?
C19 C15 C17 P2 171.59(15) . . . . ?
O5 C15 C17 P2 -7.5(3) . . . . ?
O1 P2 C17 C15 -90.65(16) . . . . ?
C8 P2 C17 C15 33.20(17) . . . . ?
C12 P2 C17 C15 138.99(15) . . . . ?
O1 P2 C17 C18 81.96(18) . . . . ?
C8 P2 C17 C18 -154.19(16) . . . . ?
C12 P2 C17 C18 -48.40(19) . . . . ?
C4 O2 C24 C22 166.20(16) . . . . ?
C4 O2 C24 C21 -14.9(3) . . . . ?
C25 C22 C24 O2 -178.87(17) . . . . ?
C25 C22 C24 C21 2.2(3) . . . . ?
C26 C21 C24 O2 -178.68(16) . . . . ?
P1 C21 C24 O2 -6.1(3) . . . . ?
C26 C21 C24 C22 0.1(3) . . . . ?
P1 C21 C24 C22 172.77(14) . . . . ?
C13 C10 C12 C14 1.6(3) . . . . ?
C13 C10 C12 P2 173.38(15) . . . . ?
O1 P2 C12 C14 98.70(16) . . . . ?
C8 P2 C12 C14 -25.83(17) . . . . ?
C17 P2 C12 C14 -130.89(15) . . . . ?
O1 P2 C12 C10 -72.93(18) . . . . ?
C8 P2 C12 C10 162.54(17) . . . . ?
C17 P2 C12 C10 57.48(19) . . . . ?
C12 C10 C13 C11 -2.0(3) . . . . ?
C12 C10 C13 C33 -179.18(18) . . . . ?
C9 C11 C13 C10 1.1(3) . . . . ?
C9 C11 C13 C33 178.27(19) . . . . ?
C10 C13 C33 C48 -151.0(3) . . . . ?
C11 C13 C33 C48 31.9(3) . . . . ?
C10 C13 C33 C44 87.0(3) . . . . ?
C11 C13 C33 C44 -90.0(3) . . . . ?
C10 C13 C33 C47 -30.1(3) . . . . ?
C11 C13 C33 C47 152.8(3) . . . . ?
C18 C16 C34 C43 -2.2(3) . . . . ?
C20 C16 C34 C43 178.71(19) . . . . ?
C18 C16 C34 C40 -123.2(2) . . . . ?
C20 C16 C34 C40 57.7(3) . . . . ?
C18 C16 C34 C35 116.8(2) . . . . ?
C20 C16 C34 C35 -62.3(2) . . . . ?
C32 C29 C30 C31 -0.7(3) . . . . ?
C36 C29 C30 C31 177.30(19) . . . . ?
C24 C22 C25 C23 -2.4(3) . . . . ?
C26 C23 C25 C22 0.3(3) . . . . ?
C39 C23 C25 C22 -177.57(18) . . . . ?
C27 C28 C31 C30 -0.6(3) . . . . ?
O4 C28 C31 C30 -179.43(17) . . . . ?
C29 C30 C31 C28 0.7(3) . . . . ?
C25 C23 C26 C21 2.1(3) . . . . ?
C39 C23 C26 C21 -179.92(18) . . . . ?
C24 C21 C26 C23 -2.4(3) . . . . ?
P1 C21 C26 C23 -174.85(15) . . . . ?
C20 C16 C18 C17 1.7(3) . . . . ?
C34 C16 C18 C17 -177.42(18) . . . . ?
C15 C17 C18 C16 -0.1(3) . . . . ?
P2 C17 C18 C16 -172.75(15) . . . . ?
C30 C29 C32 C27 0.7(3) . . . . ?
C36 C29 C32 C27 -177.30(19) . . . . ?
C28 C27 C32 C29 -0.6(3) . . . . ?
P1 C27 C32 C29 176.76(15) . . . . ?
O5 C15 C19 C20 -179.34(17) . . . . ?
C17 C15 C19 C20 1.5(3) . . . . ?
C32 C29 C36 C45 -128.6(2) . . . . ?
C30 C29 C36 C45 53.5(3) . . . . ?
C32 C29 C36 C41 111.9(2) . . . . ?
C30 C29 C36 C41 -66.0(2) . . . . ?
C32 C29 C36 C42 -8.5(3) . . . . ?
C30 C29 C36 C42 173.6(2) . . . . ?
C6 O6 C14 C9 -160.18(18) . . . . ?
C6 O6 C14 C12 21.3(3) . . . . ?
C11 C9 C14 O6 -179.15(18) . . . . ?
C11 C9 C14 C12 -0.5(3) . . . . ?
C10 C12 C14 O6 178.14(17) . . . . ?
P2 C12 C14 O6 6.1(3) . . . . ?
C10 C12 C14 C9 -0.3(3) . . . . ?
P2 C12 C14 C9 -172.36(15) . . . . ?
C15 C19 C20 C16 0.2(3) . . . . ?
C18 C16 C20 C19 -1.8(3) . . . . ?
C34 C16 C20 C19 177.40(18) . . . . ?
C26 C23 C39 C46 -67.7(3) . . . . ?
C25 C23 C39 C46 110.1(2) . . . . ?
C26 C23 C39 C38 172.23(19) . . . . ?
C25 C23 C39 C38 -9.9(3) . . . . ?
C26 C23 C39 C37 52.6(3) . . . . ?
C25 C23 C39 C37 -129.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_tbuc60_0ma_sqd
_database_code_depnum_ccdc_archive 'CCDC 1401375'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H96 O12 P4'
_chemical_formula_weight         2238.16

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.148(8)
_cell_length_b                   23.858(8)
_cell_length_c                   22.983(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.759(4)
_cell_angle_gamma                90
_cell_volume                     11717(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13561
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            255517
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.953
_diffrn_reflns_theta_max         28.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28158
_reflns_number_gt                19655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.243 0.134 -0.007 489 195 ' '
2 0.745 0.368 0.009 24 7 ' '
3 0.255 0.632 -0.010 24 3 ' '
4 0.757 0.866 0.007 489 205 ' '
5 0.243 0.366 0.493 489 192 ' '
6 0.757 0.634 0.507 489 206 ' '
7 0.255 0.868 0.490 24 3 ' '
8 0.745 0.132 0.510 24 7 ' '
_platon_squeeze_details          ?
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28158
_refine_ls_number_parameters     1581
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.1420
_refine_ls_wR_factor_ref         0.3457
_refine_ls_wR_factor_gt          0.3361
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.11550(7) 0.91033(6) 0.87964(7) 0.0184(3) Uani 1 1 d . . . . .
P2 P 0.39015(7) 0.90882(7) 1.11842(7) 0.0199(3) Uani 1 1 d . . . . .
P3 P 0.24839(7) 0.35175(6) 0.85543(7) 0.0182(3) Uani 1 1 d . . . . .
P4 P 0.24629(7) 0.35563(6) 1.12984(7) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.15243(19) 0.90218(19) 1.0257(2) 0.0237(9) Uani 1 1 d . . . . .
O2 O 0.23941(18) 0.90770(18) 0.8732(2) 0.0228(9) Uani 1 1 d . . . . .
O3 O 0.35268(19) 0.90797(19) 0.9720(2) 0.0245(9) Uani 1 1 d . . . . .
O4 O 0.08426(19) 0.96462(18) 0.8535(2) 0.0249(9) Uani 1 1 d . . . . .
O5 O 0.2660(2) 0.89999(19) 1.1242(2) 0.0254(9) Uani 1 1 d . . . . .
O6 O 0.4202(2) 0.96291(19) 1.1480(2) 0.0278(10) Uani 1 1 d . . . . .
O7 O 0.13298(18) 0.3676(2) 0.9921(2) 0.0251(9) Uani 1 1 d . . . . .
O8 O 0.13553(19) 0.3637(2) 0.8797(2) 0.0261(10) Uani 1 1 d . . . . .
O9 O 0.2468(2) 0.29656(19) 0.8265(2) 0.0271(9) Uani 1 1 d . . . . .
O10 O 0.36155(18) 0.35895(19) 0.9925(2) 0.0228(9) Uani 1 1 d . . . . .
O11 O 0.35978(18) 0.35958(18) 1.10616(19) 0.0204(8) Uani 1 1 d . . . . .
O12 O 0.2483(2) 0.29970(19) 1.1595(2) 0.0275(9) Uani 1 1 d . . . . .
C1 C 0.2977(5) 0.7324(6) 0.9057(7) 0.089(5) Uani 1 1 d . . . . .
C2 C 0.2789(4) 0.7671(4) 0.9445(6) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.3179(5) 0.7677(4) 1.0128(7) 0.071(3) Uani 1 1 d . . . . .
C4 C 0.2875(5) 0.7684(5) 1.0525(8) 0.102(6) Uani 1 1 d . . . . .
C5 C 0.3240(5) 0.7349(4) 1.1109(7) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.2965(7) 0.7042(6) 1.1375(5) 0.102(6) Uani 1 1 d . . . . .
C7 C 0.3189(6) 0.6429(5) 1.1619(4) 0.079(4) Uani 1 1 d . . . . .
C8 C 0.2667(6) 0.6047(6) 1.1468(5) 0.071(3) Uani 1 1 d . . . . .
C9 C 0.2704(6) 0.5568(7) 1.1276(6) 0.084(4) Uani 1 1 d . . . . .
C10 C 0.2114(6) 0.5321(5) 1.0733(6) 0.073(3) Uani 1 1 d . . . . .
C11 C 0.1889(5) 0.6219(5) 0.8189(4) 0.059(3) Uani 1 1 d . . . . .
C12 C 0.1392(4) 0.6358(4) 0.8253(4) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.1355(4) 0.6924(4) 0.8467(4) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.1868(5) 0.7279(4) 0.8589(4) 0.059(3) Uani 1 1 d . . . . .
C15 C 0.2091(5) 0.7643(3) 0.9131(6) 0.059(3) Uani 1 1 d . . . . .
C16 C 0.1817(5) 0.7639(4) 0.9529(6) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.1300(4) 0.7275(4) 0.9426(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.1063(4) 0.6908(4) 0.8872(5) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.0903(3) 0.6339(4) 0.8959(5) 0.054(2) Uani 1 1 d . U . . .
C20 C 0.1082(4) 0.5982(5) 0.8576(6) 0.079(4) Uani 1 1 d . U . . .
C21 C 0.1306(5) 0.5512(5) 0.8724(6) 0.078(4) Uani 1 1 d . U . . .
C22 C 0.1361(4) 0.5280(4) 0.9369(5) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.1922(5) 0.4955(3) 0.9650(6) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.2308(4) 0.4959(3) 1.0334(5) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.2972(5) 0.4990(4) 1.0631(6) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.3262(5) 0.4980(4) 1.0245(6) 0.062(3) Uani 1 1 d . . . . .
C27 C 0.3801(4) 0.5360(3) 1.0384(4) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.4014(4) 0.5721(4) 1.0899(4) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.4197(3) 0.6296(3) 1.0821(5) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.4011(5) 0.6624(6) 1.1206(6) 0.090(4) Uani 1 1 d . . . . .
C31 C 0.3712(4) 0.6267(4) 1.1558(4) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.2092(7) 0.6436(7) 1.1149(5) 0.093(5) Uani 1 1 d . . . . .
C33 C 0.2280(5) 0.6996(5) 1.1106(5) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.1936(5) 0.7327(4) 1.0560(5) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.2235(5) 0.7677(4) 1.0265(6) 0.068(3) Uani 1 1 d . . . . .
C36 C 0.3739(4) 0.7338(3) 1.0425(5) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.3869(4) 0.7017(4) 0.9991(5) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.4100(4) 0.6453(4) 1.0206(5) 0.055(2) Uani 1 1 d . . . . .
C39 C 0.3867(4) 0.6098(5) 0.9668(5) 0.062(3) Uani 1 1 d . . . . .
C40 C 0.3722(4) 0.5539(4) 0.9752(5) 0.048(2) Uani 1 1 d . . . . .
C41 C 0.3153(4) 0.5312(4) 0.9235(4) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.2804(5) 0.5633(5) 0.8688(5) 0.060(3) Uani 1 1 d . . . . .
C43 C 0.2992(6) 0.6214(6) 0.8653(7) 0.080(4) Uani 1 1 d . . . . .
C44 C 0.3471(6) 0.6406(6) 0.9089(7) 0.081(4) Uani 1 1 d . . . . .
C45 C 0.3480(5) 0.7016(5) 0.9317(6) 0.071(3) Uani 1 1 d . . . . .
C46 C 0.2381(4) 0.7073(5) 0.8503(5) 0.062(3) Uani 1 1 d . . . . .
C47 C 0.2392(5) 0.6536(6) 0.8308(5) 0.072(3) Uani 1 1 d . . . . .
C48 C 0.2147(5) 0.5633(5) 0.8401(4) 0.066(3) Uani 1 1 d . . . . .
C49 C 0.1846(5) 0.5294(5) 0.8662(5) 0.064(3) Uani 1 1 d . . . . .
C50 C 0.2198(5) 0.4962(3) 0.9226(5) 0.058(2) Uani 1 1 d . . . . .
C51 C 0.2850(5) 0.4967(3) 0.9497(5) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.3786(5) 0.7153(5) 1.1007(6) 0.078(4) Uani 1 1 d . . . . .
C53 C 0.1357(4) 0.7083(4) 1.0036(5) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.1204(4) 0.6547(5) 1.0099(6) 0.062(3) Uani 1 1 d . . . . .
C55 C 0.0971(4) 0.6177(4) 0.9548(6) 0.062(3) Uani 1 1 d . . . . .
C56 C 0.1204(4) 0.5626(4) 0.9766(6) 0.062(3) Uani 1 1 d . . . . .
C57 C 0.1571(6) 0.5622(5) 1.0433(7) 0.078(4) Uani 1 1 d . . . . .
C58 C 0.1594(6) 0.6212(7) 1.0683(7) 0.086(4) Uani 1 1 d . . . . .
C59 C 0.3243(5) 0.5351(4) 1.1208(4) 0.053(2) Uani 1 1 d . . . . .
C60 C 0.3743(3) 0.5752(4) 1.1330(4) 0.047(2) Uani 1 1 d . . . . .
C61 C -0.0035(4) 0.7602(4) 0.6855(4) 0.049(2) Uani 1 1 d . . . . .
H61A H 0.0139 0.7368 0.7251 0.073 Uiso 1 1 calc R U . . .
H61B H -0.0348 0.7387 0.6485 0.073 Uiso 1 1 calc R U . . .
H61C H -0.0232 0.7935 0.6929 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0497(3) 0.7785(3) 0.6698(3) 0.0342(16) Uani 1 1 d . . . . .
C63 C 0.0980(3) 0.8135(3) 0.7247(3) 0.0302(14) Uani 1 1 d . . . . .
C64 C 0.0862(3) 0.8388(3) 0.7714(3) 0.0248(12) Uani 1 1 d . . . . .
H64 H 0.0460 0.8342 0.7688 0.030 Uiso 1 1 calc R U . . .
C65 C 0.1312(3) 0.8712(2) 0.8230(3) 0.0195(11) Uani 1 1 d . . . . .
C66 C 0.1923(2) 0.9123(2) 0.9466(3) 0.0193(11) Uani 1 1 d . . . . .
C67 C 0.2010(3) 0.9082(3) 1.0102(3) 0.0204(11) Uani 1 1 d . . . . .
C68 C 0.2615(3) 0.9079(3) 1.0629(3) 0.0202(11) Uani 1 1 d . . . . .
C69 C 0.3124(3) 0.9116(2) 1.0509(3) 0.0208(11) Uani 1 1 d . . . . .
C70 C 0.3743(3) 0.8657(3) 1.1732(3) 0.0258(13) Uani 1 1 d . . . . .
C71 C 0.4198(3) 0.8334(3) 1.2219(3) 0.0264(13) Uani 1 1 d . . . . .
H71 H 0.4600 0.8311 1.2243 0.032 Uiso 1 1 calc R U . . .
C72 C 0.4085(3) 0.8040(3) 1.2675(3) 0.0287(14) Uani 1 1 d . . . . .
C73 C 0.4600(3) 0.7678(3) 1.3221(3) 0.0327(15) Uani 1 1 d . . . . .
C74 C 0.5122(4) 0.7509(4) 1.3042(4) 0.056(2) Uani 1 1 d . . . . .
H74A H 0.5428 0.7269 1.3389 0.084 Uiso 1 1 calc R U . . .
H74B H 0.5332 0.7847 1.3000 0.084 Uiso 1 1 calc R U . . .
H74C H 0.4937 0.7305 1.2624 0.084 Uiso 1 1 calc R U . . .
C75 C 0.5743(3) 0.7808(3) 1.1226(4) 0.0346(16) Uani 1 1 d D U . . .
C76 C 0.5150(3) 0.8156(3) 1.0839(3) 0.0295(14) Uani 1 1 d . . . . .
C77 C 0.4830(3) 0.8408(3) 1.1137(3) 0.0273(13) Uani 1 1 d . . . . .
H77 H 0.4998 0.8371 1.1600 0.033 Uiso 1 1 calc R U . . .
C78 C 0.4274(3) 0.8715(3) 1.0801(3) 0.0223(12) Uani 1 1 d . . . . .
C79 C 0.0998(2) 0.8714(3) 0.9833(3) 0.0205(12) Uani 1 1 d . . . . .
C80 C 0.0771(2) 0.8691(2) 0.9153(3) 0.0163(10) Uani 1 1 d . . . . .
C81 C 0.0235(3) 0.8359(2) 0.8796(3) 0.0191(11) Uani 1 1 d . . . . .
H81 H 0.0072 0.8331 0.8333 0.023 Uiso 1 1 calc R U . . .
C82 C -0.0061(3) 0.8073(2) 0.9096(3) 0.0220(12) Uani 1 1 d . . . . .
C83 C 0.0174(3) 0.8125(3) 0.9766(3) 0.0280(13) Uani 1 1 d . . . . .
H83 H -0.0028 0.7934 0.9978 0.034 Uiso 1 1 calc R U . . .
C84 C 0.0696(3) 0.8450(3) 1.0139(3) 0.0228(12) Uani 1 1 d . . . . .
H84 H 0.0845 0.8491 1.0599 0.027 Uiso 1 1 calc R U . . .
C85 C -0.0635(3) 0.7695(3) 0.8699(3) 0.0271(13) Uani 1 1 d . . . . .
C86 C -0.0768(5) 0.7647(5) 0.7981(4) 0.065(3) Uani 1 1 d . . . . .
H86A H -0.0934 0.8004 0.7756 0.097 Uiso 1 1 calc R U . . .
H86B H -0.1075 0.7349 0.7763 0.097 Uiso 1 1 calc R U . . .
H86C H -0.0379 0.7558 0.7965 0.097 Uiso 1 1 calc R U . . .
C87 C -0.1205(4) 0.7968(5) 0.8697(7) 0.080(4) Uani 1 1 d . . . . .
H87A H -0.1095 0.8108 0.9138 0.121 Uiso 1 1 calc R U . . .
H87B H -0.1542 0.7691 0.8566 0.121 Uiso 1 1 calc R U . . .
H87C H -0.1346 0.8280 0.8384 0.121 Uiso 1 1 calc R U . . .
C88 C -0.0529(4) 0.7109(3) 0.8998(4) 0.050(2) Uani 1 1 d . . . . .
H88A H -0.0201 0.6920 0.8934 0.074 Uiso 1 1 calc R U . . .
H88B H -0.0918 0.6893 0.8782 0.074 Uiso 1 1 calc R U . . .
H88C H -0.0400 0.7138 0.9469 0.074 Uiso 1 1 calc R U . . .
C89 C 0.1905(3) 0.8765(3) 0.8260(3) 0.0242(12) Uani 1 1 d . . . . .
C90 C 0.2439(3) 0.9115(2) 0.9346(3) 0.0198(11) Uani 1 1 d . . . . .
C91 C 0.3042(2) 0.9115(2) 0.9879(3) 0.0177(11) Uani 1 1 d . . . . .
C92 C 0.4052(3) 0.8787(3) 1.0128(3) 0.0224(12) Uani 1 1 d . . . . .
C93 C 0.4363(3) 0.8541(3) 0.9806(3) 0.0274(13) Uani 1 1 d . . . . .
H93 H 0.4206 0.8587 0.9345 0.033 Uiso 1 1 calc R U . . .
C94 C 0.4911(3) 0.8222(3) 1.0175(3) 0.0317(15) Uani 1 1 d . . . . .
H94 H 0.5118 0.8051 0.9956 0.038 Uiso 1 1 calc R U . . .
C95 C 0.2026(3) 0.8526(3) 0.7789(3) 0.0316(15) Uani 1 1 d . . . . .
H95 H 0.2424 0.8576 0.7806 0.038 Uiso 1 1 calc R U . . .
C96 C 0.1577(3) 0.8217(3) 0.7294(3) 0.0328(15) Uani 1 1 d . . . . .
H96 H 0.1670 0.8052 0.6974 0.039 Uiso 1 1 calc R U . . .
C97 C 0.0777(4) 0.7240(3) 0.6590(4) 0.046(2) Uani 1 1 d . . . . .
H97A H 0.1075 0.7330 0.6424 0.069 Uiso 1 1 calc R U . . .
H97B H 0.0441 0.7004 0.6269 0.069 Uiso 1 1 calc R U . . .
H97C H 0.0995 0.7037 0.7007 0.069 Uiso 1 1 calc R U . . .
C98 C 0.0202(4) 0.8139(4) 0.6076(4) 0.051(2) Uani 1 1 d . . . . .
H98A H 0.0011 0.8473 0.6155 0.077 Uiso 1 1 calc R U . . .
H98B H -0.0119 0.7920 0.5718 0.077 Uiso 1 1 calc R U . . .
H98C H 0.0526 0.8253 0.5957 0.077 Uiso 1 1 calc R U . . .
C99 C 0.3158(3) 0.8698(3) 1.1705(3) 0.0227(12) Uani 1 1 d . . . . .
C100 C 0.4898(4) 0.8024(4) 1.3856(3) 0.0424(18) Uani 1 1 d . . . . .
H10A H 0.4575 0.8134 1.3978 0.064 Uiso 1 1 calc R U . . .
H10B H 0.5093 0.8360 1.3787 0.064 Uiso 1 1 calc R U . . .
H10C H 0.5217 0.7798 1.4210 0.064 Uiso 1 1 calc R U . . .
C101 C 0.4333(4) 0.7140(4) 1.3331(4) 0.052(2) Uani 1 1 d . . . . .
H10D H 0.4162 0.6915 1.2929 0.077 Uiso 1 1 calc R U . . .
H10E H 0.4000 0.7228 1.3447 0.077 Uiso 1 1 calc R U . . .
H10F H 0.4665 0.6929 1.3691 0.077 Uiso 1 1 calc R U . . .
C102 C 0.3503(3) 0.8080(3) 1.2637(3) 0.0336(15) Uani 1 1 d . . . . .
H102 H 0.3417 0.7881 1.2944 0.040 Uiso 1 1 calc R U . . .
C103 C 0.3031(3) 0.8410(3) 1.2154(3) 0.0307(14) Uani 1 1 d . . . . .
H103 H 0.2630 0.8435 1.2134 0.037 Uiso 1 1 calc R U . . .
C104 C 0.0693(8) 0.5338(6) 1.1699(6) 0.126(7) Uani 1 1 d . U . . .
H10G H 0.0673 0.5535 1.2063 0.190 Uiso 1 1 calc R U . . .
H10H H 0.0271 0.5308 1.1328 0.190 Uiso 1 1 calc R U . . .
H10I H 0.0961 0.5548 1.1562 0.190 Uiso 1 1 calc R U . . .
C105 C 0.0956(3) 0.4767(3) 1.1918(4) 0.0356(17) Uani 1 1 d . U . . .
C106 C 0.1080(3) 0.4464(3) 1.1400(3) 0.0221(12) Uani 1 1 d . . . . .
C107 C 0.1640(2) 0.4192(3) 1.1561(3) 0.0224(12) Uani 1 1 d . . . . .
H107 H 0.1952 0.4182 1.2008 0.027 Uiso 1 1 calc R U . . .
C108 C 0.1758(2) 0.3932(2) 1.1083(3) 0.0183(11) Uani 1 1 d . . . . .
C109 C 0.1286(3) 0.3934(2) 1.0431(3) 0.0195(11) Uani 1 1 d . . . . .
C110 C 0.1897(3) 0.3593(2) 0.9939(3) 0.0179(11) Uani 1 1 d . . . . .
C111 C 0.1909(2) 0.3580(2) 0.9342(3) 0.0184(11) Uani 1 1 d . . . . .
C112 C 0.1322(3) 0.3914(3) 0.8258(3) 0.0225(12) Uani 1 1 d . . . . .
C113 C 0.0756(3) 0.4192(3) 0.7872(3) 0.0276(13) Uani 1 1 d . . . . .
H113 H 0.0429 0.4180 0.7992 0.033 Uiso 1 1 calc R U . . .
C114 C 0.0673(3) 0.4483(3) 0.7322(3) 0.0304(14) Uani 1 1 d . . . . .
H114 H 0.0286 0.4669 0.7064 0.037 Uiso 1 1 calc R U . . .
C115 C 0.1147(3) 0.4512(3) 0.7133(4) 0.0345(16) Uani 1 1 d . . . . .
C116 C 0.1049(3) 0.4860(4) 0.6535(4) 0.053(2) Uani 1 1 d D U . . .
C117 C 0.4384(5) 0.5288(6) 0.8275(6) 0.100(5) Uani 1 1 d . . . . .
H144 H 0.4298 0.5415 0.8630 0.149 Uiso 1 1 calc R U . . .
H145 H 0.4250 0.5577 0.7933 0.149 Uiso 1 1 calc R U . . .
H146 H 0.4834 0.5220 0.8449 0.149 Uiso 1 1 calc R U . . .
C118 C 0.4012(3) 0.4727(4) 0.7970(4) 0.047(2) Uani 1 1 d . . . . .
C119 C 0.3894(3) 0.4442(3) 0.8487(3) 0.0289(14) Uani 1 1 d . . . . .
C120 C 0.3327(3) 0.4168(3) 0.8316(3) 0.0265(13) Uani 1 1 d . . . . .
H120 H 0.3016 0.4175 0.7869 0.032 Uiso 1 1 calc R U . . .
C121 C 0.3193(3) 0.3885(2) 0.8770(3) 0.0205(11) Uani 1 1 d . . . . .
C122 C 0.1802(3) 0.3932(2) 0.8084(3) 0.0210(11) Uani 1 1 d . . . . .
C123 C 0.2476(3) 0.3534(2) 0.9326(3) 0.0171(10) Uani 1 1 d . . . . .
C124 C 0.3040(2) 0.3546(2) 0.9907(3) 0.0180(11) Uani 1 1 d . . . . .
C125 C 0.3666(3) 0.3863(3) 0.9425(3) 0.0212(12) Uani 1 1 d . . . . .
C126 C 0.4253(3) 0.4108(3) 0.9598(3) 0.0243(12) Uani 1 1 d . . . . .
H126 H 0.4584 0.4072 1.0033 0.029 Uiso 1 1 calc R U . . .
C127 C 0.4345(3) 0.4394(3) 0.9139(3) 0.0280(13) Uani 1 1 d . . . . .
H127 H 0.4738 0.4571 0.9272 0.034 Uiso 1 1 calc R U . . .
C128 C 0.3028(3) 0.3552(2) 1.0504(3) 0.0195(11) Uani 1 1 d . . . . .
C129 C 0.3638(2) 0.3905(2) 1.1590(3) 0.0166(10) Uani 1 1 d . . . . .
C130 C 0.3153(3) 0.3968(2) 1.1756(3) 0.0191(11) Uani 1 1 d . . . . .
C131 C 0.2455(3) 0.3550(2) 1.0520(3) 0.0177(11) Uani 1 1 d . . . . .
C132 C 0.1532(3) 0.4819(5) 1.2561(4) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.1687 0.4444 1.2736 0.086 Uiso 1 1 calc R U . . .
H13B H 0.1435 0.5025 1.2872 0.086 Uiso 1 1 calc R U . . .
H13C H 0.1854 0.5022 1.2499 0.086 Uiso 1 1 calc R U . . .
C133 C 0.0616(3) 0.4462(3) 1.0739(3) 0.0257(13) Uani 1 1 d . . . . .
H133 H 0.0229 0.4646 1.0617 0.031 Uiso 1 1 calc R U . . .
C134 C 0.0720(3) 0.4197(3) 1.0268(3) 0.0245(12) Uani 1 1 d . . . . .
H134 H 0.0400 0.4193 0.9825 0.029 Uiso 1 1 calc R U . . .
C135 C 0.3249(3) 0.4306(3) 1.2282(3) 0.0238(12) Uani 1 1 d . . . . .
H135 H 0.2918 0.4357 1.2390 0.029 Uiso 1 1 calc R U . . .
C136 C 0.3825(3) 0.4578(3) 1.2664(3) 0.0252(13) Uani 1 1 d . . . . .
C137 C 0.4305(3) 0.4481(3) 1.2500(3) 0.0258(13) Uani 1 1 d . . . . .
H137 H 0.4703 0.4648 1.2759 0.031 Uiso 1 1 calc R U . . .
C138 C 0.4216(3) 0.4150(3) 1.1973(3) 0.0214(12) Uani 1 1 d . . . . .
H138 H 0.4551 0.4089 1.1873 0.026 Uiso 1 1 calc R U . . .
C139 C 0.3938(3) 0.4953(3) 1.3248(3) 0.0307(14) Uani 1 1 d . . . . .
C140 C 0.4428(4) 0.4702(4) 1.3894(4) 0.0419(18) Uani 1 1 d . . . . .
H14A H 0.4565 0.4987 1.4240 0.063 Uiso 1 1 calc R U . . .
H14B H 0.4788 0.4574 1.3842 0.063 Uiso 1 1 calc R U . . .
H14C H 0.4247 0.4384 1.4015 0.063 Uiso 1 1 calc R U . . .
C141 C 0.4160(6) 0.5519(4) 1.3132(5) 0.061(3) Uani 1 1 d . . . . .
H14D H 0.4140 0.5796 1.3437 0.092 Uiso 1 1 calc R U . . .
H14E H 0.3891 0.5640 1.2678 0.092 Uiso 1 1 calc R U . . .
H14F H 0.4593 0.5487 1.3206 0.092 Uiso 1 1 calc R U . . .
C142 C 0.3333(4) 0.5073(5) 1.3282(5) 0.069(3) Uani 1 1 d . . . . .
H14G H 0.3179 0.4727 1.3386 0.103 Uiso 1 1 calc R U . . .
H14H H 0.3017 0.5218 1.2857 0.103 Uiso 1 1 calc R U . . .
H14I H 0.3413 0.5352 1.3625 0.103 Uiso 1 1 calc R U . . .
C143 C 0.1693(3) 0.4243(3) 0.7512(3) 0.0316(15) Uani 1 1 d . . . . .
H143 H 0.2018 0.4262 0.7389 0.038 Uiso 1 1 calc R U . . .
C144 C 0.0486(6) 0.4623(6) 0.5928(5) 0.040(4) Uani 0.72(3) 1 d D U P A 1
H183 H 0.0115 0.4633 0.5997 0.060 Uiso 0.72(3) 1 calc R U P A 1
H184 H 0.0411 0.4849 0.5542 0.060 Uiso 0.72(3) 1 calc R U P A 1
H185 H 0.0573 0.4234 0.5857 0.060 Uiso 0.72(3) 1 calc R U P A 1
C145 C 0.4372(5) 0.4343(6) 0.7741(5) 0.080(4) Uani 1 1 d . . . . .
H14M H 0.4565 0.4566 0.7526 0.120 Uiso 1 1 calc R U . . .
H14N H 0.4085 0.4069 0.7429 0.120 Uiso 1 1 calc R U . . .
H14O H 0.4698 0.4147 0.8121 0.120 Uiso 1 1 calc R U . . .
C146 C 0.3396(3) 0.4910(4) 0.7372(4) 0.043(2) Uani 1 1 d . . . . .
H14P H 0.3185 0.5189 0.7512 0.064 Uiso 1 1 calc R U . . .
H14Q H 0.3123 0.4584 0.7188 0.064 Uiso 1 1 calc R U . . .
H14R H 0.3490 0.5074 0.7037 0.064 Uiso 1 1 calc R U . . .
C147 C 0.5562(10) 0.7275(8) 1.1347(17) 0.073(9) Uani 0.50(3) 1 d . U P B 1
H165 H 0.5292 0.7091 1.0928 0.110 Uiso 0.50(3) 1 calc R U P B 1
H166 H 0.5935 0.7045 1.1597 0.110 Uiso 0.50(3) 1 calc R U P B 1
H167 H 0.5332 0.7319 1.1601 0.110 Uiso 0.50(3) 1 calc R U P B 1
C148 C 0.0906(13) 0.5474(5) 0.6626(8) 0.140(13) Uani 0.72(3) 1 d D U P A 1
H186 H 0.0543 0.5487 0.6708 0.211 Uiso 0.72(3) 1 calc R U P A 1
H187 H 0.1269 0.5638 0.7001 0.211 Uiso 0.72(3) 1 calc R U P A 1
H188 H 0.0816 0.5687 0.6227 0.211 Uiso 0.72(3) 1 calc R U P A 1
C149 C 0.1610(6) 0.4835(11) 0.6408(9) 0.146(13) Uani 0.72(3) 1 d D U P A 1
H189 H 0.1529 0.5063 0.6022 0.220 Uiso 0.72(3) 1 calc R U P A 1
H190 H 0.1979 0.4981 0.6792 0.220 Uiso 0.72(3) 1 calc R U P A 1
H191 H 0.1686 0.4446 0.6329 0.220 Uiso 0.72(3) 1 calc R U P A 1
C150 C 0.6120(14) 0.8041(13) 1.1836(16) 0.094(13) Uani 0.50(3) 1 d . U P B 1
H168 H 0.6259 0.8413 1.1779 0.141 Uiso 0.50(3) 1 calc R U P B 1
H169 H 0.5882 0.8074 1.2083 0.141 Uiso 0.50(3) 1 calc R U P B 1
H170 H 0.6485 0.7800 1.2079 0.141 Uiso 0.50(3) 1 calc R U P B 1
C151 C 0.0466(7) 0.4450(8) 1.2008(8) 0.139(8) Uani 1 1 d . U . . .
H162 H 0.0643 0.4097 1.2238 0.208 Uiso 1 1 calc R U . . .
H163 H 0.0111 0.4370 1.1578 0.208 Uiso 1 1 calc R U . . .
H164 H 0.0322 0.4675 1.2269 0.208 Uiso 1 1 calc R U . . .
C152 C 0.6105(10) 0.7715(14) 1.0835(11) 0.068(8) Uani 0.50(3) 1 d . U P B 1
H171 H 0.5826 0.7550 1.0407 0.103 Uiso 0.50(3) 1 calc R U P B 1
H172 H 0.6263 0.8075 1.0770 0.103 Uiso 0.50(3) 1 calc R U P B 1
H173 H 0.6457 0.7461 1.1079 0.103 Uiso 0.50(3) 1 calc R U P B 1
C153 C 0.5625(11) 0.7213(7) 1.1019(11) 0.051(6) Uani 0.50(3) 1 d D . P B 2
H174 H 0.5278 0.7070 1.1087 0.076 Uiso 0.50(3) 1 calc R U P B 2
H175 H 0.5515 0.7184 1.0553 0.076 Uiso 0.50(3) 1 calc R U P B 2
H176 H 0.6002 0.6992 1.1281 0.076 Uiso 0.50(3) 1 calc R U P B 2
C154 C 0.598(3) 0.779(3) 1.1981(10) 0.23(4) Uani 0.50(3) 1 d D . P B 2
H177 H 0.6069 0.8173 1.2157 0.346 Uiso 0.50(3) 1 calc R U P B 2
H178 H 0.5657 0.7625 1.2072 0.346 Uiso 0.50(3) 1 calc R U P B 2
H179 H 0.6362 0.7565 1.2189 0.346 Uiso 0.50(3) 1 calc R U P B 2
C155 C 0.6265(9) 0.8101(12) 1.116(2) 0.107(14) Uani 0.50(3) 1 d D . P B 2
H180 H 0.6299 0.8489 1.1308 0.160 Uiso 0.50(3) 1 calc R U P B 2
H181 H 0.6661 0.7905 1.1423 0.160 Uiso 0.50(3) 1 calc R U P B 2
H182 H 0.6174 0.8097 1.0694 0.160 Uiso 0.50(3) 1 calc R U P B 2
C156 C 0.076(2) 0.4478(18) 0.5935(18) 0.088(15) Uani 0.28(3) 1 d D U P A 2
H192 H 0.0687 0.4690 0.5542 0.133 Uiso 0.28(3) 1 calc R U P A 2
H193 H 0.1038 0.4163 0.5994 0.133 Uiso 0.28(3) 1 calc R U P A 2
H194 H 0.0355 0.4335 0.5883 0.133 Uiso 0.28(3) 1 calc R U P A 2
C157 C 0.057(2) 0.5352(17) 0.642(3) 0.12(3) Uani 0.28(3) 1 d D U P A 2
H195 H 0.0742 0.5608 0.6793 0.173 Uiso 0.28(3) 1 calc R U P A 2
H196 H 0.0496 0.5558 0.6017 0.173 Uiso 0.28(3) 1 calc R U P A 2
H197 H 0.0173 0.5197 0.6363 0.173 Uiso 0.28(3) 1 calc R U P A 2
C158 C 0.1633(18) 0.515(2) 0.656(3) 0.150 Uiso 0.28(3) 1 d D U P A 2
H198 H 0.1821 0.5394 0.6950 0.225 Uiso 0.28(3) 1 calc R U P A 2
H199 H 0.1938 0.4863 0.6596 0.225 Uiso 0.28(3) 1 calc R U P A 2
H200 H 0.1512 0.5372 0.6165 0.225 Uiso 0.28(3) 1 calc R U P A 2


_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
P1 O4 1.478(4) . ?
P1 C66 1.774(6) . ?
P1 C65 1.781(6) . ?
P1 C80 1.791(6) . ?
P2 O6 1.481(5) . ?
P2 C78 1.765(6) . ?
P2 C69 1.795(6) . ?
P2 C70 1.800(6) . ?
P3 O9 1.468(5) . ?
P3 C121 1.776(6) . ?
P3 C123 1.783(6) . ?
P3 C122 1.788(6) . ?
P4 O12 1.489(5) . ?
P4 C108 1.778(6) . ?
P4 C131 1.781(6) . ?
P4 C130 1.792(6) . ?
O1 C67 1.383(6) . ?
O1 C79 1.396(7) . ?
O2 C90 1.366(7) . ?
O2 C89 1.391(7) . ?
O3 C92 1.366(7) . ?
O3 C91 1.382(6) . ?
O5 C68 1.375(7) . ?
O5 C99 1.379(7) . ?
O7 C110 1.366(6) . ?
O7 C109 1.370(7) . ?
O8 C111 1.347(6) . ?
O8 C112 1.374(7) . ?
O10 C124 1.374(6) . ?
O10 C125 1.374(7) . ?
O11 C128 1.380(7) . ?
O11 C129 1.385(7) . ?
C1 C45 1.302(17) . ?
C1 C2 1.437(19) . ?
C1 C46 1.531(15) . ?
C2 C3 1.405(17) . ?
C2 C15 1.494(13) . ?
C3 C4 1.41(2) . ?
C3 C36 1.445(13) . ?
C4 C35 1.374(15) . ?
C4 C5 1.455(19) . ?
C5 C6 1.32(2) . ?
C5 C52 1.515(17) . ?
C6 C33 1.476(19) . ?
C6 C7 1.569(18) . ?
C7 C31 1.389(15) . ?
C7 C8 1.462(19) . ?
C8 C9 1.243(18) . ?
C8 C32 1.542(16) . ?
C9 C59 1.476(17) . ?
C9 C10 1.511(17) . ?
C10 C57 1.366(18) . ?
C10 C24 1.486(16) . ?
C11 C12 1.318(13) . ?
C11 C47 1.346(15) . ?
C11 C48 1.516(15) . ?
C12 C13 1.454(12) . ?
C12 C20 1.560(16) . ?
C13 C18 1.408(14) . ?
C13 C14 1.416(14) . ?
C14 C15 1.404(14) . ?
C14 C46 1.430(15) . ?
C15 C16 1.356(15) . ?
C16 C17 1.447(14) . ?
C16 C35 1.516(16) . ?
C17 C53 1.420(14) . ?
C17 C18 1.425(12) . ?
C18 C19 1.451(14) . ?
C19 C55 1.342(15) . ?
C19 C20 1.430(15) . ?
C20 C21 1.223(16) . ?
C21 C49 1.470(15) . ?
C21 C22 1.528(16) . ?
C22 C56 1.407(15) . ?
C22 C23 1.429(14) . ?
C23 C24 1.404(15) . ?
C23 C50 1.413(14) . ?
C24 C25 1.421(14) . ?
C25 C26 1.364(16) . ?
C25 C59 1.456(15) . ?
C26 C27 1.493(14) . ?
C26 C51 1.534(15) . ?
C27 C28 1.356(13) . ?
C27 C40 1.439(13) . ?
C28 C60 1.421(13) . ?
C28 C29 1.476(13) . ?
C29 C38 1.374(14) . ?
C29 C30 1.402(16) . ?
C30 C52 1.366(17) . ?
C30 C31 1.564(18) . ?
C31 C60 1.352(13) . ?
C32 C58 1.295(19) . ?
C32 C33 1.43(2) . ?
C33 C34 1.384(14) . ?
C34 C35 1.463(16) . ?
C34 C53 1.474(13) . ?
C36 C52 1.362(16) . ?
C36 C37 1.405(13) . ?
C37 C45 1.388(15) . ?
C37 C38 1.452(13) . ?
C38 C39 1.385(14) . ?
C39 C40 1.414(14) . ?
C39 C44 1.428(16) . ?
C40 C41 1.440(13) . ?
C41 C42 1.374(13) . ?
C41 C51 1.408(14) . ?
C42 C48 1.405(14) . ?
C42 C43 1.473(17) . ?
C43 C44 1.212(18) . ?
C43 C47 1.500(16) . ?
C44 C45 1.543(18) . ?
C46 C47 1.363(17) . ?
C48 C49 1.395(16) . ?
C49 C50 1.415(15) . ?
C50 C51 1.399(14) . ?
C53 C54 1.357(14) . ?
C54 C55 1.426(15) . ?
C54 C58 1.466(17) . ?
C55 C56 1.425(14) . ?
C56 C57 1.368(17) . ?
C57 C58 1.512(19) . ?
C59 C60 1.462(13) . ?
C61 C62 1.550(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.510(10) . ?
C62 C98 1.521(11) . ?
C62 C97 1.539(10) . ?
C63 C64 1.372(9) . ?
C63 C96 1.408(10) . ?
C64 C65 1.409(8) . ?
C64 H64 0.9500 . ?
C65 C89 1.407(8) . ?
C66 C67 1.380(8) . ?
C66 C90 1.397(8) . ?
C67 C68 1.399(8) . ?
C68 C69 1.382(8) . ?
C69 C91 1.367(8) . ?
C70 C71 1.381(9) . ?
C70 C99 1.388(8) . ?
C71 C72 1.389(9) . ?
C71 H71 0.9500 . ?
C72 C102 1.370(10) . ?
C72 C73 1.553(9) . ?
C73 C101 1.510(10) . ?
C73 C100 1.534(10) . ?
C73 C74 1.550(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C150 1.38(3) . ?
C75 C147 1.41(3) . ?
C75 C153 1.481(14) . ?
C75 C155 1.514(17) . ?
C75 C76 1.532(9) . ?
C75 C152 1.53(2) . ?
C75 C154 1.553(19) . ?
C76 C94 1.366(10) . ?
C76 C77 1.387(9) . ?
C77 C78 1.403(9) . ?
C77 H77 0.9500 . ?
C78 C92 1.392(8) . ?
C79 C84 1.378(8) . ?
C79 C80 1.395(8) . ?
C80 C81 1.409(8) . ?
C81 C82 1.382(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.377(9) . ?
C82 C85 1.548(8) . ?
C83 C84 1.386(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C87 1.520(11) . ?
C85 C88 1.524(9) . ?
C85 C86 1.532(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C95 1.369(9) . ?
C90 C91 1.400(8) . ?
C92 C93 1.405(9) . ?
C93 C94 1.415(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.365(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C103 1.387(9) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.404(10) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C105 1.488(15) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C132 1.491(9) . ?
C105 C151 1.499(13) . ?
C105 C106 1.537(9) . ?
C106 C107 1.385(8) . ?
C106 C133 1.407(8) . ?
C107 C108 1.402(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.397(8) . ?
C109 C134 1.388(8) . ?
C110 C111 1.385(8) . ?
C110 C131 1.391(8) . ?
C111 C123 1.391(8) . ?
C112 C122 1.390(8) . ?
C112 C113 1.403(9) . ?
C113 C114 1.373(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.403(10) . ?
C114 H114 0.9500 . ?
C115 C143 1.357(9) . ?
C115 C116 1.526(10) . ?
C116 C149 1.515(13) . ?
C116 C156 1.525(18) . ?
C116 C144 1.531(11) . ?
C116 C148 1.541(14) . ?
C116 C158 1.543(19) . ?
C116 C157 1.581(18) . ?
C117 C118 1.584(15) . ?
C117 H144 0.9800 . ?
C117 H145 0.9800 . ?
C117 H146 0.9800 . ?
C118 C119 1.507(9) . ?
C118 C145 1.515(13) . ?
C118 C146 1.545(10) . ?
C119 C127 1.388(9) . ?
C119 C120 1.398(9) . ?
C120 C121 1.402(8) . ?
C120 H120 0.9500 . ?
C121 C125 1.404(8) . ?
C122 C143 1.424(8) . ?
C123 C124 1.394(8) . ?
C124 C128 1.388(8) . ?
C125 C126 1.410(8) . ?
C126 C127 1.357(9) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 C131 1.399(8) . ?
C129 C138 1.386(8) . ?
C129 C130 1.400(7) . ?
C130 C135 1.380(8) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 C134 1.373(9) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.410(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.395(8) . ?
C136 C139 1.528(9) . ?
C137 C138 1.377(9) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 C141 1.521(11) . ?
C139 C140 1.526(10) . ?
C139 C142 1.528(10) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H143 0.9500 . ?
C144 H183 0.9800 . ?
C144 H184 0.9800 . ?
C144 H185 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C146 H14P 0.9800 . ?
C146 H14Q 0.9800 . ?
C146 H14R 0.9800 . ?
C147 H165 0.9800 . ?
C147 H166 0.9800 . ?
C147 H167 0.9800 . ?
C148 H186 0.9800 . ?
C148 H187 0.9800 . ?
C148 H188 0.9800 . ?
C149 H189 0.9800 . ?
C149 H190 0.9800 . ?
C149 H191 0.9800 . ?
C150 H168 0.9800 . ?
C150 H169 0.9800 . ?
C150 H170 0.9800 . ?
C151 H162 0.9800 . ?
C151 H163 0.9800 . ?
C151 H164 0.9800 . ?
C152 H171 0.9800 . ?
C152 H172 0.9800 . ?
C152 H173 0.9800 . ?
C153 H174 0.9800 . ?
C153 H175 0.9800 . ?
C153 H176 0.9800 . ?
C154 H177 0.9800 . ?
C154 H178 0.9800 . ?
C154 H179 0.9800 . ?
C155 H180 0.9800 . ?
C155 H181 0.9800 . ?
C155 H182 0.9800 . ?
C156 H192 0.9800 . ?
C156 H193 0.9800 . ?
C156 H194 0.9800 . ?
C157 H195 0.9800 . ?
C157 H196 0.9800 . ?
C157 H197 0.9800 . ?
C158 H198 0.9800 . ?
C158 H199 0.9800 . ?
C158 H200 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
O4 P1 C66 117.3(3) . . ?
O4 P1 C65 113.8(3) . . ?
C66 P1 C65 98.9(3) . . ?
O4 P1 C80 113.1(3) . . ?
C66 P1 C80 99.9(3) . . ?
C65 P1 C80 112.3(3) . . ?
O6 P2 C78 114.4(3) . . ?
O6 P2 C69 117.1(3) . . ?
C78 P2 C69 99.1(3) . . ?
O6 P2 C70 113.3(3) . . ?
C78 P2 C70 112.7(3) . . ?
C69 P2 C70 98.5(3) . . ?
O9 P3 C121 112.8(3) . . ?
O9 P3 C123 117.4(3) . . ?
C121 P3 C123 99.6(3) . . ?
O9 P3 C122 113.6(3) . . ?
C121 P3 C122 113.1(3) . . ?
C123 P3 C122 99.0(3) . . ?
O12 P4 C108 113.7(3) . . ?
O12 P4 C131 115.9(3) . . ?
C108 P4 C131 99.4(3) . . ?
O12 P4 C130 113.5(3) . . ?
C108 P4 C130 113.2(3) . . ?
C131 P4 C130 99.6(3) . . ?
C67 O1 C79 118.6(4) . . ?
C90 O2 C89 118.2(4) . . ?
C92 O3 C91 118.6(5) . . ?
C68 O5 C99 119.1(5) . . ?
C110 O7 C109 121.0(5) . . ?
C111 O8 C112 120.2(5) . . ?
C124 O10 C125 119.5(4) . . ?
C128 O11 C129 119.1(4) . . ?
C45 C1 C2 122.4(12) . . ?
C45 C1 C46 118.4(14) . . ?
C2 C1 C46 107.1(11) . . ?
C3 C2 C1 117.4(9) . . ?
C3 C2 C15 123.8(11) . . ?
C1 C2 C15 106.6(10) . . ?
C2 C3 C4 116.3(10) . . ?
C2 C3 C36 120.9(11) . . ?
C4 C3 C36 110.8(11) . . ?
C35 C4 C3 122.5(13) . . ?
C35 C4 C5 118.1(15) . . ?
C3 C4 C5 108.4(11) . . ?
C6 C5 C4 121.0(12) . . ?
C6 C5 C52 124.4(11) . . ?
C4 C5 C52 102.9(12) . . ?
C5 C6 C33 123.9(12) . . ?
C5 C6 C7 121.3(12) . . ?
C33 C6 C7 102.3(14) . . ?
C31 C7 C8 121.8(10) . . ?
C31 C7 C6 113.7(13) . . ?
C8 C7 C6 112.3(11) . . ?
C9 C8 C7 117.4(11) . . ?
C9 C8 C32 125.6(13) . . ?
C7 C8 C32 103.0(12) . . ?
C8 C9 C59 125.1(12) . . ?
C8 C9 C10 117.1(13) . . ?
C59 C9 C10 108.4(13) . . ?
C57 C10 C24 119.9(11) . . ?
C57 C10 C9 121.7(13) . . ?
C24 C10 C9 106.8(11) . . ?
C12 C11 C47 128.2(11) . . ?
C12 C11 C48 117.1(10) . . ?
C47 C11 C48 104.8(10) . . ?
C11 C12 C13 118.3(9) . . ?
C11 C12 C20 124.9(9) . . ?
C13 C12 C20 104.8(8) . . ?
C18 C13 C14 123.1(9) . . ?
C18 C13 C12 109.0(9) . . ?
C14 C13 C12 115.9(8) . . ?
C15 C14 C13 119.0(10) . . ?
C15 C14 C46 109.6(10) . . ?
C13 C14 C46 120.0(9) . . ?
C16 C15 C14 119.2(10) . . ?
C16 C15 C2 118.1(11) . . ?
C14 C15 C2 109.7(10) . . ?
C15 C16 C17 123.3(10) . . ?
C15 C16 C35 118.1(10) . . ?
C17 C16 C35 107.1(10) . . ?
C53 C17 C18 119.9(9) . . ?
C53 C17 C16 110.6(8) . . ?
C18 C17 C16 118.1(10) . . ?
C13 C18 C17 117.2(9) . . ?
C13 C18 C19 111.4(9) . . ?
C17 C18 C19 118.3(10) . . ?
C55 C19 C20 121.3(10) . . ?
C55 C19 C18 119.6(9) . . ?
C20 C19 C18 107.2(10) . . ?
C21 C20 C19 126.6(14) . . ?
C21 C20 C12 114.3(11) . . ?
C19 C20 C12 107.5(9) . . ?
C20 C21 C49 126.5(14) . . ?
C20 C21 C22 115.4(12) . . ?
C49 C21 C22 106.6(10) . . ?
C56 C22 C23 120.7(9) . . ?
C56 C22 C21 119.3(9) . . ?
C23 C22 C21 105.7(9) . . ?
C24 C23 C50 119.5(10) . . ?
C24 C23 C22 119.9(9) . . ?
C50 C23 C22 109.4(10) . . ?
C23 C24 C25 123.4(10) . . ?
C23 C24 C10 117.3(9) . . ?
C25 C24 C10 106.4(10) . . ?
C26 C25 C24 119.5(11) . . ?
C26 C25 C59 116.9(10) . . ?
C24 C25 C59 113.4(11) . . ?
C25 C26 C27 120.7(10) . . ?
C25 C26 C51 117.9(9) . . ?
C27 C26 C51 107.4(9) . . ?
C28 C27 C40 120.6(9) . . ?
C28 C27 C26 120.7(9) . . ?
C40 C27 C26 105.7(8) . . ?
C27 C28 C60 122.1(10) . . ?
C27 C28 C29 119.9(9) . . ?
C60 C28 C29 107.2(8) . . ?
C38 C29 C30 123.0(9) . . ?
C38 C29 C28 117.5(8) . . ?
C30 C29 C28 104.0(10) . . ?
C52 C30 C29 120.0(14) . . ?
C52 C30 C31 117.9(12) . . ?
C29 C30 C31 112.4(11) . . ?
C60 C31 C7 120.7(9) . . ?
C60 C31 C30 100.0(9) . . ?
C7 C31 C30 124.2(9) . . ?
C58 C32 C33 122.0(12) . . ?
C58 C32 C8 115.4(15) . . ?
C33 C32 C8 110.5(13) . . ?
C34 C33 C32 121.3(10) . . ?
C34 C33 C6 114.8(12) . . ?
C32 C33 C6 111.8(11) . . ?
C33 C34 C35 122.0(10) . . ?
C33 C34 C53 117.1(10) . . ?
C35 C34 C53 109.3(9) . . ?
C4 C35 C34 120.3(12) . . ?
C4 C35 C16 121.0(12) . . ?
C34 C35 C16 105.5(9) . . ?
C52 C36 C37 125.2(9) . . ?
C52 C36 C3 106.0(10) . . ?
C37 C36 C3 116.1(10) . . ?
C45 C37 C36 122.3(10) . . ?
C45 C37 C38 109.4(9) . . ?
C36 C37 C38 116.2(9) . . ?
C29 C38 C39 123.7(9) . . ?
C29 C38 C37 117.3(9) . . ?
C39 C38 C37 109.3(10) . . ?
C38 C39 C40 118.6(10) . . ?
C38 C39 C44 109.5(11) . . ?
C40 C39 C44 120.8(11) . . ?
C39 C40 C27 119.5(9) . . ?
C39 C40 C41 116.3(9) . . ?
C27 C40 C41 110.5(8) . . ?
C42 C41 C51 119.8(9) . . ?
C42 C41 C40 119.3(10) . . ?
C51 C41 C40 110.6(8) . . ?
C41 C42 C48 120.4(10) . . ?
C41 C42 C43 120.0(10) . . ?
C48 C42 C43 106.6(10) . . ?
C44 C43 C42 120.7(13) . . ?
C44 C43 C47 123.9(15) . . ?
C42 C43 C47 105.3(10) . . ?
C43 C44 C39 122.9(14) . . ?
C43 C44 C45 119.6(12) . . ?
C39 C44 C45 105.8(11) . . ?
C1 C45 C37 120.9(13) . . ?
C1 C45 C44 121.0(11) . . ?
C37 C45 C44 106.0(10) . . ?
C47 C46 C14 121.4(9) . . ?
C47 C46 C1 119.1(11) . . ?
C14 C46 C1 106.9(11) . . ?
C11 C47 C46 116.2(10) . . ?
C11 C47 C43 112.2(11) . . ?
C46 C47 C43 118.0(11) . . ?
C49 C48 C42 119.9(10) . . ?
C49 C48 C11 116.9(9) . . ?
C42 C48 C11 110.8(11) . . ?
C48 C49 C50 120.5(10) . . ?
C48 C49 C21 120.0(11) . . ?
C50 C49 C21 106.9(10) . . ?
C51 C50 C23 119.2(10) . . ?
C51 C50 C49 118.3(10) . . ?
C23 C50 C49 111.4(9) . . ?
C50 C51 C41 121.0(9) . . ?
C50 C51 C26 120.4(9) . . ?
C41 C51 C26 105.8(8) . . ?
C36 C52 C30 117.8(12) . . ?
C36 C52 C5 111.8(10) . . ?
C30 C52 C5 118.1(13) . . ?
C54 C53 C17 120.1(9) . . ?
C54 C53 C34 119.1(9) . . ?
C17 C53 C34 107.4(9) . . ?
C53 C54 C55 120.3(10) . . ?
C53 C54 C58 121.4(11) . . ?
C55 C54 C58 107.1(11) . . ?
C19 C55 C56 117.5(10) . . ?
C19 C55 C54 121.9(10) . . ?
C56 C55 C54 109.4(11) . . ?
C57 C56 C22 119.6(10) . . ?
C57 C56 C55 110.1(12) . . ?
C22 C56 C55 119.6(10) . . ?
C10 C57 C56 122.5(12) . . ?
C10 C57 C58 116.2(12) . . ?
C56 C57 C58 108.0(12) . . ?
C32 C58 C54 119.0(14) . . ?
C32 C58 C57 123.6(13) . . ?
C54 C58 C57 105.4(13) . . ?
C25 C59 C60 122.9(9) . . ?
C25 C59 C9 105.0(10) . . ?
C60 C59 C9 116.0(9) . . ?
C31 C60 C28 116.4(9) . . ?
C31 C60 C59 118.7(8) . . ?
C28 C60 C59 116.0(9) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C98 108.6(7) . . ?
C63 C62 C97 112.0(6) . . ?
C98 C62 C97 111.5(6) . . ?
C63 C62 C61 111.3(6) . . ?
C98 C62 C61 107.5(7) . . ?
C97 C62 C61 105.9(7) . . ?
C64 C63 C96 117.2(6) . . ?
C64 C63 C62 122.4(6) . . ?
C96 C63 C62 120.5(6) . . ?
C63 C64 C65 122.7(6) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C89 C65 C64 117.3(5) . . ?
C89 C65 P1 118.4(5) . . ?
C64 C65 P1 124.0(5) . . ?
C67 C66 C90 119.9(5) . . ?
C67 C66 P1 119.9(4) . . ?
C90 C66 P1 119.8(4) . . ?
C66 C67 O1 123.5(5) . . ?
C66 C67 C68 120.1(5) . . ?
O1 C67 C68 116.4(5) . . ?
O5 C68 C69 124.1(5) . . ?
O5 C68 C67 116.2(5) . . ?
C69 C68 C67 119.6(5) . . ?
C91 C69 C68 120.5(5) . . ?
C91 C69 P2 119.5(4) . . ?
C68 C69 P2 119.6(5) . . ?
C71 C70 C99 119.0(6) . . ?
C71 C70 P2 122.6(5) . . ?
C99 C70 P2 118.2(5) . . ?
C70 C71 C72 122.1(6) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C102 C72 C71 118.2(6) . . ?
C102 C72 C73 120.2(6) . . ?
C71 C72 C73 121.6(6) . . ?
C101 C73 C100 110.1(6) . . ?
C101 C73 C74 106.7(7) . . ?
C100 C73 C74 108.3(7) . . ?
C101 C73 C72 111.3(6) . . ?
C100 C73 C72 108.3(6) . . ?
C74 C73 C72 112.0(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C150 C75 C147 106(2) . . ?
C153 C75 C155 117.0(17) . . ?
C150 C75 C76 111.5(12) . . ?
C147 C75 C76 108.1(9) . . ?
C153 C75 C76 110.2(9) . . ?
C155 C75 C76 106.7(10) . . ?
C150 C75 C152 111(2) . . ?
C147 C75 C152 107.4(16) . . ?
C76 C75 C152 111.8(8) . . ?
C153 C75 C154 104(2) . . ?
C155 C75 C154 104(3) . . ?
C76 C75 C154 114.9(15) . . ?
C94 C76 C77 117.3(6) . . ?
C94 C76 C75 120.4(6) . . ?
C77 C76 C75 122.2(6) . . ?
C76 C77 C78 124.4(6) . . ?
C76 C77 H77 117.8 . . ?
C78 C77 H77 117.8 . . ?
C92 C78 C77 116.8(6) . . ?
C92 C78 P2 118.1(5) . . ?
C77 C78 P2 124.6(5) . . ?
C84 C79 C80 121.8(5) . . ?
C84 C79 O1 114.2(5) . . ?
C80 C79 O1 123.9(5) . . ?
C79 C80 C81 116.8(5) . . ?
C79 C80 P1 118.3(4) . . ?
C81 C80 P1 124.9(4) . . ?
C82 C81 C80 122.3(5) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C83 C82 C81 118.4(5) . . ?
C83 C82 C85 120.0(5) . . ?
C81 C82 C85 121.6(5) . . ?
C82 C83 C84 121.5(6) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C79 C84 C83 119.1(6) . . ?
C79 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C87 C85 C88 110.9(8) . . ?
C87 C85 C86 107.1(8) . . ?
C88 C85 C86 108.9(7) . . ?
C87 C85 C82 108.3(6) . . ?
C88 C85 C82 110.6(5) . . ?
C86 C85 C82 111.0(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C95 C89 O2 115.1(6) . . ?
C95 C89 C65 120.7(6) . . ?
O2 C89 C65 124.1(5) . . ?
O2 C90 C66 123.7(5) . . ?
O2 C90 C91 117.0(5) . . ?
C66 C90 C91 119.2(5) . . ?
C69 C91 O3 123.9(5) . . ?
C69 C91 C90 120.4(5) . . ?
O3 C91 C90 115.6(5) . . ?
O3 C92 C78 125.5(5) . . ?
O3 C92 C93 113.9(5) . . ?
C78 C92 C93 120.6(6) . . ?
C92 C93 C94 119.3(6) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C76 C94 C93 121.5(6) . . ?
C76 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C96 C95 C89 120.3(6) . . ?
C96 C95 H95 119.8 . . ?
C89 C95 H95 119.8 . . ?
C95 C96 C63 121.8(6) . . ?
C95 C96 H96 119.1 . . ?
C63 C96 H96 119.1 . . ?
C62 C97 H97A 109.5 . . ?
C62 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C62 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C62 C98 H98A 109.5 . . ?
C62 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C62 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O5 C99 C103 114.7(5) . . ?
O5 C99 C70 125.0(6) . . ?
C103 C99 C70 120.3(6) . . ?
C73 C100 H10A 109.5 . . ?
C73 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C73 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C73 C101 H10D 109.5 . . ?
C73 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C73 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C72 C102 C103 121.3(6) . . ?
C72 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C99 C103 C102 119.1(6) . . ?
C99 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C105 C104 H10G 109.5 . . ?
C105 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C105 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C104 C105 C132 108.3(8) . . ?
C104 C105 C151 105.6(12) . . ?
C132 C105 C151 109.7(10) . . ?
C104 C105 C106 112.1(8) . . ?
C132 C105 C106 112.2(5) . . ?
C151 C105 C106 108.7(7) . . ?
C107 C106 C133 118.2(6) . . ?
C107 C106 C105 122.2(5) . . ?
C133 C106 C105 119.6(5) . . ?
C106 C107 C108 121.9(5) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 H107 119.1 . . ?
C109 C108 C107 118.5(5) . . ?
C109 C108 P4 119.8(4) . . ?
C107 C108 P4 121.5(4) . . ?
O7 C109 C134 115.5(5) . . ?
O7 C109 C108 124.5(5) . . ?
C134 C109 C108 120.0(5) . . ?
O7 C110 C111 117.2(5) . . ?
O7 C110 C131 123.3(5) . . ?
C111 C110 C131 119.4(5) . . ?
O8 C111 C110 116.7(5) . . ?
O8 C111 C123 123.1(5) . . ?
C110 C111 C123 120.2(5) . . ?
O8 C112 C122 124.6(5) . . ?
O8 C112 C113 115.3(5) . . ?
C122 C112 C113 120.1(6) . . ?
C114 C113 C112 120.1(6) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 121.3(6) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
C143 C115 C114 117.8(6) . . ?
C143 C115 C116 122.2(7) . . ?
C114 C115 C116 119.9(6) . . ?
C149 C116 C115 112.0(7) . . ?
C156 C116 C115 107.6(19) . . ?
C149 C116 C144 107.7(10) . . ?
C115 C116 C144 108.6(7) . . ?
C149 C116 C148 109.8(10) . . ?
C115 C116 C148 110.2(9) . . ?
C144 C116 C148 108.4(9) . . ?
C156 C116 C158 109.6(17) . . ?
C115 C116 C158 117(3) . . ?
C156 C116 C157 107.1(15) . . ?
C115 C116 C157 111(2) . . ?
C158 C116 C157 104.8(16) . . ?
C118 C117 H144 109.5 . . ?
C118 C117 H145 109.5 . . ?
H144 C117 H145 109.5 . . ?
C118 C117 H146 109.5 . . ?
H144 C117 H146 109.5 . . ?
H145 C117 H146 109.5 . . ?
C119 C118 C145 110.5(7) . . ?
C119 C118 C146 111.9(6) . . ?
C145 C118 C146 109.5(7) . . ?
C119 C118 C117 108.0(7) . . ?
C145 C118 C117 111.4(9) . . ?
C146 C118 C117 105.4(8) . . ?
C127 C119 C120 116.0(6) . . ?
C127 C119 C118 123.2(6) . . ?
C120 C119 C118 120.6(6) . . ?
C119 C120 C121 123.5(6) . . ?
C119 C120 H120 118.3 . . ?
C121 C120 H120 118.3 . . ?
C120 C121 C125 117.5(5) . . ?
C120 C121 P3 123.8(5) . . ?
C125 C121 P3 118.6(4) . . ?
C112 C122 C143 117.4(6) . . ?
C112 C122 P3 117.7(5) . . ?
C143 C122 P3 124.6(5) . . ?
C111 C123 C124 120.6(5) . . ?
C111 C123 P3 119.6(4) . . ?
C124 C123 P3 119.6(4) . . ?
O10 C124 C128 117.2(5) . . ?
O10 C124 C123 123.7(5) . . ?
C128 C124 C123 119.0(5) . . ?
O10 C125 C121 124.7(5) . . ?
O10 C125 C126 115.5(5) . . ?
C121 C125 C126 119.7(5) . . ?
C127 C126 C125 119.8(6) . . ?
C127 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C126 C127 C119 123.4(6) . . ?
C126 C127 H127 118.3 . . ?
C119 C127 H127 118.3 . . ?
O11 C128 C124 116.6(5) . . ?
O11 C128 C131 123.1(5) . . ?
C124 C128 C131 120.2(5) . . ?
O11 C129 C138 114.9(5) . . ?
O11 C129 C130 124.8(5) . . ?
C138 C129 C130 120.3(5) . . ?
C135 C130 C129 118.7(5) . . ?
C135 C130 P4 124.5(4) . . ?
C129 C130 P4 116.7(4) . . ?
C110 C131 C128 120.1(5) . . ?
C110 C131 P4 121.1(4) . . ?
C128 C131 P4 118.6(4) . . ?
C105 C132 H13A 109.5 . . ?
C105 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C105 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C134 C133 C106 120.5(6) . . ?
C134 C133 H133 119.8 . . ?
C106 C133 H133 119.8 . . ?
C133 C134 C109 120.9(6) . . ?
C133 C134 H134 119.5 . . ?
C109 C134 H134 119.5 . . ?
C130 C135 C136 122.0(5) . . ?
C130 C135 H135 119.0 . . ?
C136 C135 H135 119.0 . . ?
C137 C136 C135 117.3(6) . . ?
C137 C136 C139 120.2(6) . . ?
C135 C136 C139 122.5(5) . . ?
C138 C137 C136 121.6(6) . . ?
C138 C137 H137 119.2 . . ?
C136 C137 H137 119.2 . . ?
C137 C138 C129 120.0(5) . . ?
C137 C138 H138 120.0 . . ?
C129 C138 H138 120.0 . . ?
C141 C139 C140 110.0(7) . . ?
C141 C139 C136 107.5(6) . . ?
C140 C139 C136 111.4(6) . . ?
C141 C139 C142 105.4(8) . . ?
C140 C139 C142 110.5(7) . . ?
C136 C139 C142 111.8(6) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C115 C143 C122 123.1(6) . . ?
C115 C143 H143 118.4 . . ?
C122 C143 H143 118.4 . . ?
C116 C144 H183 109.5 . . ?
C116 C144 H184 109.5 . . ?
H183 C144 H184 109.5 . . ?
C116 C144 H185 109.5 . . ?
H183 C144 H185 109.5 . . ?
H184 C144 H185 109.5 . . ?
C118 C145 H14M 109.5 . . ?
C118 C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?
C118 C145 H14O 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C118 C146 H14P 109.5 . . ?
C118 C146 H14Q 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
C118 C146 H14R 109.5 . . ?
H14P C146 H14R 109.5 . . ?
H14Q C146 H14R 109.5 . . ?
C75 C147 H165 109.5 . . ?
C75 C147 H166 109.5 . . ?
H165 C147 H166 109.5 . . ?
C75 C147 H167 109.5 . . ?
H165 C147 H167 109.5 . . ?
H166 C147 H167 109.5 . . ?
C116 C148 H186 109.5 . . ?
C116 C148 H187 109.5 . . ?
H186 C148 H187 109.5 . . ?
C116 C148 H188 109.5 . . ?
H186 C148 H188 109.5 . . ?
H187 C148 H188 109.5 . . ?
C116 C149 H189 109.5 . . ?
C116 C149 H190 109.5 . . ?
H189 C149 H190 109.5 . . ?
C116 C149 H191 109.5 . . ?
H189 C149 H191 109.5 . . ?
H190 C149 H191 109.5 . . ?
C75 C150 H168 109.5 . . ?
C75 C150 H169 109.5 . . ?
H168 C150 H169 109.5 . . ?
C75 C150 H170 109.5 . . ?
H168 C150 H170 109.5 . . ?
H169 C150 H170 109.5 . . ?
C105 C151 H162 109.5 . . ?
C105 C151 H163 109.5 . . ?
H162 C151 H163 109.5 . . ?
C105 C151 H164 109.5 . . ?
H162 C151 H164 109.5 . . ?
H163 C151 H164 109.5 . . ?
C75 C152 H171 109.5 . . ?
C75 C152 H172 109.5 . . ?
H171 C152 H172 109.5 . . ?
C75 C152 H173 109.5 . . ?
H171 C152 H173 109.5 . . ?
H172 C152 H173 109.5 . . ?
C75 C153 H174 109.5 . . ?
C75 C153 H175 109.5 . . ?
H174 C153 H175 109.5 . . ?
C75 C153 H176 109.5 . . ?
H174 C153 H176 109.5 . . ?
H175 C153 H176 109.5 . . ?
C75 C154 H177 109.5 . . ?
C75 C154 H178 109.5 . . ?
H177 C154 H178 109.5 . . ?
C75 C154 H179 109.5 . . ?
H177 C154 H179 109.5 . . ?
H178 C154 H179 109.5 . . ?
C75 C155 H180 109.5 . . ?
C75 C155 H181 109.5 . . ?
H180 C155 H181 109.5 . . ?
C75 C155 H182 109.5 . . ?
H180 C155 H182 109.5 . . ?
H181 C155 H182 109.5 . . ?
C116 C156 H192 109.5 . . ?
C116 C156 H193 109.5 . . ?
H192 C156 H193 109.5 . . ?
C116 C156 H194 109.5 . . ?
H192 C156 H194 109.5 . . ?
H193 C156 H194 109.5 . . ?
C116 C157 H195 109.5 . . ?
C116 C157 H196 109.5 . . ?
H195 C157 H196 109.5 . . ?
C116 C157 H197 109.5 . . ?
H195 C157 H197 109.5 . . ?
H196 C157 H197 109.5 . . ?
C116 C158 H198 109.5 . . ?
C116 C158 H199 109.5 . . ?
H198 C158 H199 109.5 . . ?
C116 C158 H200 109.5 . . ?
H198 C158 H200 109.5 . . ?
H199 C158 H200 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
C45 C1 C2 C3 1.4(13) . . . . ?
C46 C1 C2 C3 143.0(8) . . . . ?
C45 C1 C2 C15 -142.7(9) . . . . ?
C46 C1 C2 C15 -1.0(10) . . . . ?
C1 C2 C3 C4 -140.5(10) . . . . ?
C15 C2 C3 C4 -3.1(13) . . . . ?
C1 C2 C3 C36 -1.1(12) . . . . ?
C15 C2 C3 C36 136.2(9) . . . . ?
C2 C3 C4 C35 0.9(15) . . . . ?
C36 C3 C4 C35 -142.4(10) . . . . ?
C2 C3 C4 C5 143.9(8) . . . . ?
C36 C3 C4 C5 0.7(11) . . . . ?
C35 C4 C5 C6 0.9(15) . . . . ?
C3 C4 C5 C6 -144.0(11) . . . . ?
C35 C4 C5 C52 145.4(9) . . . . ?
C3 C4 C5 C52 0.5(10) . . . . ?
C4 C5 C6 C33 1.8(16) . . . . ?
C52 C5 C6 C33 -134.9(11) . . . . ?
C4 C5 C6 C7 137.0(10) . . . . ?
C52 C5 C6 C7 0.3(17) . . . . ?
C5 C6 C7 C31 3.2(14) . . . . ?
C33 C6 C7 C31 146.4(9) . . . . ?
C5 C6 C7 C8 -140.1(12) . . . . ?
C33 C6 C7 C8 3.1(11) . . . . ?
C31 C7 C8 C9 -0.5(15) . . . . ?
C6 C7 C8 C9 139.4(11) . . . . ?
C31 C7 C8 C32 -142.9(9) . . . . ?
C6 C7 C8 C32 -3.0(11) . . . . ?
C7 C8 C9 C59 2.0(16) . . . . ?
C32 C8 C9 C59 135.0(13) . . . . ?
C7 C8 C9 C10 -140.4(10) . . . . ?
C32 C8 C9 C10 -7.4(18) . . . . ?
C8 C9 C10 C57 4.3(16) . . . . ?
C59 C9 C10 C57 -143.9(11) . . . . ?
C8 C9 C10 C24 147.3(11) . . . . ?
C59 C9 C10 C24 -0.9(10) . . . . ?
C47 C11 C12 C13 1.2(14) . . . . ?
C48 C11 C12 C13 141.5(8) . . . . ?
C47 C11 C12 C20 -135.6(10) . . . . ?
C48 C11 C12 C20 4.7(13) . . . . ?
C11 C12 C13 C18 -144.3(8) . . . . ?
C20 C12 C13 C18 0.2(8) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C20 C12 C13 C14 144.4(7) . . . . ?
C18 C13 C14 C15 -1.4(12) . . . . ?
C12 C13 C14 C15 -140.0(8) . . . . ?
C18 C13 C14 C46 138.5(9) . . . . ?
C12 C13 C14 C46 -0.2(11) . . . . ?
C13 C14 C15 C16 1.0(12) . . . . ?
C46 C14 C15 C16 -142.7(9) . . . . ?
C13 C14 C15 C2 141.5(8) . . . . ?
C46 C14 C15 C2 -2.2(10) . . . . ?
C3 C2 C15 C16 1.9(13) . . . . ?
C1 C2 C15 C16 143.0(9) . . . . ?
C3 C2 C15 C14 -139.1(10) . . . . ?
C1 C2 C15 C14 2.0(10) . . . . ?
C14 C15 C16 C17 0.2(14) . . . . ?
C2 C15 C16 C17 -137.1(9) . . . . ?
C14 C15 C16 C35 138.8(9) . . . . ?
C2 C15 C16 C35 1.5(12) . . . . ?
C15 C16 C17 C53 142.6(9) . . . . ?
C35 C16 C17 C53 0.2(9) . . . . ?
C15 C16 C17 C18 -0.9(13) . . . . ?
C35 C16 C17 C18 -143.3(8) . . . . ?
C14 C13 C18 C17 0.6(12) . . . . ?
C12 C13 C18 C17 141.7(7) . . . . ?
C14 C13 C18 C19 -140.0(8) . . . . ?
C12 C13 C18 C19 1.0(9) . . . . ?
C53 C17 C18 C13 -139.6(8) . . . . ?
C16 C17 C18 C13 0.5(11) . . . . ?
C53 C17 C18 C19 -1.7(12) . . . . ?
C16 C17 C18 C19 138.4(9) . . . . ?
C13 C18 C19 C55 141.3(8) . . . . ?
C17 C18 C19 C55 1.1(12) . . . . ?
C13 C18 C19 C20 -1.9(9) . . . . ?
C17 C18 C19 C20 -142.1(8) . . . . ?
C55 C19 C20 C21 0.1(15) . . . . ?
C18 C19 C20 C21 142.5(11) . . . . ?
C55 C19 C20 C12 -140.5(8) . . . . ?
C18 C19 C20 C12 2.0(9) . . . . ?
C11 C12 C20 C21 -5.9(13) . . . . ?
C13 C12 C20 C21 -147.4(9) . . . . ?
C11 C12 C20 C19 140.0(9) . . . . ?
C13 C12 C20 C19 -1.4(8) . . . . ?
C19 C20 C21 C49 -134.4(12) . . . . ?
C12 C20 C21 C49 3.9(15) . . . . ?
C19 C20 C21 C22 3.7(14) . . . . ?
C12 C20 C21 C22 142.0(9) . . . . ?
C20 C21 C22 C56 -5.0(13) . . . . ?
C49 C21 C22 C56 140.9(8) . . . . ?
C20 C21 C22 C23 -145.0(9) . . . . ?
C49 C21 C22 C23 0.9(9) . . . . ?
C56 C22 C23 C24 2.9(12) . . . . ?
C21 C22 C23 C24 142.2(8) . . . . ?
C56 C22 C23 C50 -140.5(8) . . . . ?
C21 C22 C23 C50 -1.2(9) . . . . ?
C50 C23 C24 C25 2.2(13) . . . . ?
C22 C23 C24 C25 -137.6(9) . . . . ?
C50 C23 C24 C10 138.4(9) . . . . ?
C22 C23 C24 C10 -1.4(11) . . . . ?
C57 C10 C24 C23 1.4(12) . . . . ?
C9 C10 C24 C23 -142.4(8) . . . . ?
C57 C10 C24 C25 144.4(9) . . . . ?
C9 C10 C24 C25 0.6(10) . . . . ?
C23 C24 C25 C26 -4.2(14) . . . . ?
C10 C24 C25 C26 -144.4(9) . . . . ?
C23 C24 C25 C59 140.0(9) . . . . ?
C10 C24 C25 C59 -0.1(10) . . . . ?
C24 C25 C26 C27 138.3(9) . . . . ?
C59 C25 C26 C27 -4.8(12) . . . . ?
C24 C25 C26 C51 3.2(13) . . . . ?
C59 C25 C26 C51 -139.9(9) . . . . ?
C25 C26 C27 C28 0.1(12) . . . . ?
C51 C26 C27 C28 139.3(8) . . . . ?
C25 C26 C27 C40 -141.4(8) . . . . ?
C51 C26 C27 C40 -2.2(8) . . . . ?
C40 C27 C28 C60 136.6(8) . . . . ?
C26 C27 C28 C60 0.8(12) . . . . ?
C40 C27 C28 C29 -3.2(11) . . . . ?
C26 C27 C28 C29 -139.0(8) . . . . ?
C27 C28 C29 C38 4.5(11) . . . . ?
C60 C28 C29 C38 -140.6(7) . . . . ?
C27 C28 C29 C30 144.2(8) . . . . ?
C60 C28 C29 C30 -0.9(9) . . . . ?
C38 C29 C30 C52 -7.5(14) . . . . ?
C28 C29 C30 C52 -144.3(9) . . . . ?
C38 C29 C30 C31 138.0(9) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C8 C7 C31 C60 2.5(14) . . . . ?
C6 C7 C31 C60 -137.0(9) . . . . ?
C8 C7 C31 C30 132.6(11) . . . . ?
C6 C7 C31 C30 -6.8(12) . . . . ?
C52 C30 C31 C60 145.3(9) . . . . ?
C29 C30 C31 C60 -1.0(9) . . . . ?
C52 C30 C31 C7 7.1(14) . . . . ?
C29 C30 C31 C7 -139.1(10) . . . . ?
C9 C8 C32 C58 7.0(19) . . . . ?
C7 C8 C32 C58 145.2(12) . . . . ?
C9 C8 C32 C33 -136.5(14) . . . . ?
C7 C8 C32 C33 1.7(11) . . . . ?
C58 C32 C33 C34 0.0(17) . . . . ?
C8 C32 C33 C34 140.7(9) . . . . ?
C58 C32 C33 C6 -140.5(12) . . . . ?
C8 C32 C33 C6 0.2(12) . . . . ?
C5 C6 C33 C34 -3.2(14) . . . . ?
C7 C6 C33 C34 -145.2(9) . . . . ?
C5 C6 C33 C32 140.0(12) . . . . ?
C7 C6 C33 C32 -1.9(11) . . . . ?
C32 C33 C34 C35 -137.3(10) . . . . ?
C6 C33 C34 C35 2.1(12) . . . . ?
C32 C33 C34 C53 1.9(14) . . . . ?
C6 C33 C34 C53 141.3(9) . . . . ?
C3 C4 C35 C34 137.8(12) . . . . ?
C5 C4 C35 C34 -1.9(14) . . . . ?
C3 C4 C35 C16 2.4(16) . . . . ?
C5 C4 C35 C16 -137.3(11) . . . . ?
C33 C34 C35 C4 0.3(14) . . . . ?
C53 C34 C35 C4 -141.7(9) . . . . ?
C33 C34 C35 C16 141.7(8) . . . . ?
C53 C34 C35 C16 -0.3(9) . . . . ?
C15 C16 C35 C4 -3.6(14) . . . . ?
C17 C16 C35 C4 141.1(10) . . . . ?
C15 C16 C35 C34 -144.6(8) . . . . ?
C17 C16 C35 C34 0.1(9) . . . . ?
C2 C3 C36 C52 -143.0(9) . . . . ?
C4 C3 C36 C52 -1.6(10) . . . . ?
C2 C3 C36 C37 1.0(12) . . . . ?
C4 C3 C36 C37 142.3(9) . . . . ?
C52 C36 C37 C45 135.2(10) . . . . ?
C3 C36 C37 C45 -1.0(12) . . . . ?
C52 C36 C37 C38 -3.1(12) . . . . ?
C3 C36 C37 C38 -139.3(8) . . . . ?
C30 C29 C38 C39 -134.2(10) . . . . ?
C28 C29 C38 C39 -2.6(12) . . . . ?
C30 C29 C38 C37 8.1(12) . . . . ?
C28 C29 C38 C37 139.6(8) . . . . ?
C45 C37 C38 C29 -146.3(8) . . . . ?
C36 C37 C38 C29 -2.9(11) . . . . ?
C45 C37 C38 C39 1.1(10) . . . . ?
C36 C37 C38 C39 144.5(8) . . . . ?
C29 C38 C39 C40 -0.5(13) . . . . ?
C37 C38 C39 C40 -145.3(8) . . . . ?
C29 C38 C39 C44 143.8(9) . . . . ?
C37 C38 C39 C44 -1.0(11) . . . . ?
C38 C39 C40 C27 1.9(12) . . . . ?
C44 C39 C40 C27 -138.3(9) . . . . ?
C38 C39 C40 C41 138.7(9) . . . . ?
C44 C39 C40 C41 -1.5(13) . . . . ?
C28 C27 C40 C39 0.0(11) . . . . ?
C26 C27 C40 C39 141.5(7) . . . . ?
C28 C27 C40 C41 -139.0(8) . . . . ?
C26 C27 C40 C41 2.5(8) . . . . ?
C39 C40 C41 C42 2.7(12) . . . . ?
C27 C40 C41 C42 143.2(8) . . . . ?
C39 C40 C41 C51 -142.3(8) . . . . ?
C27 C40 C41 C51 -1.8(9) . . . . ?
C51 C41 C42 C48 2.0(13) . . . . ?
C40 C41 C42 C48 -139.8(10) . . . . ?
C51 C41 C42 C43 138.2(9) . . . . ?
C40 C41 C42 C43 -3.6(13) . . . . ?
C41 C42 C43 C44 3.5(16) . . . . ?
C48 C42 C43 C44 145.0(11) . . . . ?
C41 C42 C43 C47 -143.0(9) . . . . ?
C48 C42 C43 C47 -1.6(12) . . . . ?
C42 C43 C44 C39 -2.4(18) . . . . ?
C47 C43 C44 C39 137.8(12) . . . . ?
C42 C43 C44 C45 -140.0(11) . . . . ?
C47 C43 C44 C45 0.1(18) . . . . ?
C38 C39 C44 C43 -141.9(12) . . . . ?
C40 C39 C44 C43 1.5(17) . . . . ?
C38 C39 C44 C45 0.5(11) . . . . ?
C40 C39 C44 C45 144.0(9) . . . . ?
C2 C1 C45 C37 -1.4(14) . . . . ?
C46 C1 C45 C37 -139.1(10) . . . . ?
C2 C1 C45 C44 135.8(11) . . . . ?
C46 C1 C45 C44 -1.8(16) . . . . ?
C36 C37 C45 C1 1.3(13) . . . . ?
C38 C37 C45 C1 142.0(9) . . . . ?
C36 C37 C45 C44 -141.5(9) . . . . ?
C38 C37 C45 C44 -0.7(10) . . . . ?
C43 C44 C45 C1 1.4(17) . . . . ?
C39 C44 C45 C1 -142.6(11) . . . . ?
C43 C44 C45 C37 144.1(11) . . . . ?
C39 C44 C45 C37 0.1(11) . . . . ?
C15 C14 C46 C47 142.8(9) . . . . ?
C13 C14 C46 C47 -0.5(13) . . . . ?
C15 C14 C46 C1 1.5(10) . . . . ?
C13 C14 C46 C1 -141.7(8) . . . . ?
C45 C1 C46 C47 0.9(16) . . . . ?
C2 C1 C46 C47 -142.6(10) . . . . ?
C45 C1 C46 C14 143.2(11) . . . . ?
C2 C1 C46 C14 -0.2(10) . . . . ?
C12 C11 C47 C46 -1.8(15) . . . . ?
C48 C11 C47 C46 -145.8(9) . . . . ?
C12 C11 C47 C43 138.2(11) . . . . ?
C48 C11 C47 C43 -5.8(12) . . . . ?
C14 C46 C47 C11 1.4(14) . . . . ?
C1 C46 C47 C11 138.1(10) . . . . ?
C14 C46 C47 C43 -136.3(9) . . . . ?
C1 C46 C47 C43 0.5(14) . . . . ?
C44 C43 C47 C11 -140.2(13) . . . . ?
C42 C43 C47 C11 4.9(13) . . . . ?
C44 C43 C47 C46 -1.0(17) . . . . ?
C42 C43 C47 C46 144.1(10) . . . . ?
C41 C42 C48 C49 -1.5(14) . . . . ?
C43 C42 C48 C49 -142.8(10) . . . . ?
C41 C42 C48 C11 139.5(9) . . . . ?
C43 C42 C48 C11 -1.8(11) . . . . ?
C12 C11 C48 C49 -1.7(12) . . . . ?
C47 C11 C48 C49 147.0(9) . . . . ?
C12 C11 C48 C42 -143.9(9) . . . . ?
C47 C11 C48 C42 4.8(11) . . . . ?
C42 C48 C49 C50 1.7(14) . . . . ?
C11 C48 C49 C50 -137.0(9) . . . . ?
C42 C48 C49 C21 138.5(10) . . . . ?
C11 C48 C49 C21 -0.2(13) . . . . ?
C20 C21 C49 C48 -1.4(16) . . . . ?
C22 C21 C49 C48 -142.3(9) . . . . ?
C20 C21 C49 C50 140.6(11) . . . . ?
C22 C21 C49 C50 -0.3(10) . . . . ?
C24 C23 C50 C51 0.8(12) . . . . ?
C22 C23 C50 C51 144.4(8) . . . . ?
C24 C23 C50 C49 -142.5(8) . . . . ?
C22 C23 C50 C49 1.1(10) . . . . ?
C48 C49 C50 C51 -2.3(13) . . . . ?
C21 C49 C50 C51 -144.1(8) . . . . ?
C48 C49 C50 C23 141.3(9) . . . . ?
C21 C49 C50 C23 -0.5(10) . . . . ?
C23 C50 C51 C41 -138.0(9) . . . . ?
C49 C50 C51 C41 2.8(12) . . . . ?
C23 C50 C51 C26 -1.7(12) . . . . ?
C49 C50 C51 C26 139.1(9) . . . . ?
C42 C41 C51 C50 -2.7(13) . . . . ?
C40 C41 C51 C50 142.1(8) . . . . ?
C42 C41 C51 C26 -144.5(8) . . . . ?
C40 C41 C51 C26 0.4(9) . . . . ?
C25 C26 C51 C50 -0.3(13) . . . . ?
C27 C26 C51 C50 -140.9(8) . . . . ?
C25 C26 C51 C41 141.7(9) . . . . ?
C27 C26 C51 C41 1.1(9) . . . . ?
C37 C36 C52 C30 4.0(14) . . . . ?
C3 C36 C52 C30 143.7(9) . . . . ?
C37 C36 C52 C5 -137.8(8) . . . . ?
C3 C36 C52 C5 1.9(10) . . . . ?
C29 C30 C52 C36 1.3(14) . . . . ?
C31 C30 C52 C36 -142.4(9) . . . . ?
C29 C30 C52 C5 140.6(11) . . . . ?
C31 C30 C52 C5 -3.0(14) . . . . ?
C6 C5 C52 C36 141.3(12) . . . . ?
C4 C5 C52 C36 -1.5(10) . . . . ?
C6 C5 C52 C30 -0.3(17) . . . . ?
C4 C5 C52 C30 -143.1(10) . . . . ?
C18 C17 C53 C54 2.0(12) . . . . ?
C16 C17 C53 C54 -140.9(8) . . . . ?
C18 C17 C53 C34 142.4(8) . . . . ?
C16 C17 C53 C34 -0.4(9) . . . . ?
C33 C34 C53 C54 -2.7(13) . . . . ?
C35 C34 C53 C54 141.4(8) . . . . ?
C33 C34 C53 C17 -143.6(8) . . . . ?
C35 C34 C53 C17 0.4(9) . . . . ?
C17 C53 C54 C55 -1.5(12) . . . . ?
C34 C53 C54 C55 -137.5(9) . . . . ?
C17 C53 C54 C58 137.5(10) . . . . ?
C34 C53 C54 C58 1.5(13) . . . . ?
C20 C19 C55 C56 -2.6(12) . . . . ?
C18 C19 C55 C56 -140.6(9) . . . . ?
C20 C19 C55 C54 137.3(9) . . . . ?
C18 C19 C55 C54 -0.7(13) . . . . ?
C53 C54 C55 C19 0.9(13) . . . . ?
C58 C54 C55 C19 -143.2(9) . . . . ?
C53 C54 C55 C56 143.7(9) . . . . ?
C58 C54 C55 C56 -0.5(10) . . . . ?
C23 C22 C56 C57 -4.4(12) . . . . ?
C21 C22 C56 C57 -138.3(9) . . . . ?
C23 C22 C56 C55 136.7(9) . . . . ?
C21 C22 C56 C55 2.7(12) . . . . ?
C19 C55 C56 C57 145.4(9) . . . . ?
C54 C55 C56 C57 0.8(11) . . . . ?
C19 C55 C56 C22 1.0(12) . . . . ?
C54 C55 C56 C22 -143.6(9) . . . . ?
C24 C10 C57 C56 -3.1(14) . . . . ?
C9 C10 C57 C56 135.3(11) . . . . ?
C24 C10 C57 C58 -139.1(9) . . . . ?
C9 C10 C57 C58 -0.8(14) . . . . ?
C22 C56 C57 C10 4.5(14) . . . . ?
C55 C56 C57 C10 -139.9(10) . . . . ?
C22 C56 C57 C58 143.6(9) . . . . ?
C55 C56 C57 C58 -0.8(11) . . . . ?
C33 C32 C58 C54 -1.2(17) . . . . ?
C8 C32 C58 C54 -140.2(11) . . . . ?
C33 C32 C58 C57 136.0(12) . . . . ?
C8 C32 C58 C57 -2.9(17) . . . . ?
C53 C54 C58 C32 0.4(16) . . . . ?
C55 C54 C58 C32 144.1(11) . . . . ?
C53 C54 C58 C57 -143.7(10) . . . . ?
C55 C54 C58 C57 0.0(10) . . . . ?
C10 C57 C58 C32 0.5(16) . . . . ?
C56 C57 C58 C32 -141.5(13) . . . . ?
C10 C57 C58 C54 142.5(9) . . . . ?
C56 C57 C58 C54 0.5(11) . . . . ?
C26 C25 C59 C60 9.1(13) . . . . ?
C24 C25 C59 C60 -136.1(9) . . . . ?
C26 C25 C59 C9 144.8(9) . . . . ?
C24 C25 C59 C9 -0.5(11) . . . . ?
C8 C9 C59 C25 -144.2(11) . . . . ?
C10 C9 C59 C25 0.8(10) . . . . ?
C8 C9 C59 C60 -5.0(14) . . . . ?
C10 C9 C59 C60 140.1(8) . . . . ?
C7 C31 C60 C28 140.4(9) . . . . ?
C30 C31 C60 C28 0.4(9) . . . . ?
C7 C31 C60 C59 -5.6(12) . . . . ?
C30 C31 C60 C59 -145.7(7) . . . . ?
C27 C28 C60 C31 -143.8(8) . . . . ?
C29 C28 C60 C31 0.3(9) . . . . ?
C27 C28 C60 C59 3.1(11) . . . . ?
C29 C28 C60 C59 147.3(7) . . . . ?
C25 C59 C60 C31 137.9(9) . . . . ?
C9 C59 C60 C31 6.6(11) . . . . ?
C25 C59 C60 C28 -8.3(11) . . . . ?
C9 C59 C60 C28 -139.5(8) . . . . ?
C98 C62 C63 C64 100.3(8) . . . . ?
C97 C62 C63 C64 -136.2(7) . . . . ?
C61 C62 C63 C64 -17.8(10) . . . . ?
C98 C62 C63 C96 -79.3(8) . . . . ?
C97 C62 C63 C96 44.3(9) . . . . ?
C61 C62 C63 C96 162.7(7) . . . . ?
C96 C63 C64 C65 -0.8(10) . . . . ?
C62 C63 C64 C65 179.6(6) . . . . ?
C63 C64 C65 C89 -0.9(9) . . . . ?
C63 C64 C65 P1 173.6(5) . . . . ?
O4 P1 C65 C89 94.6(5) . . . . ?
C66 P1 C65 C89 -30.6(5) . . . . ?
C80 P1 C65 C89 -135.3(5) . . . . ?
O4 P1 C65 C64 -79.8(5) . . . . ?
C66 P1 C65 C64 155.0(5) . . . . ?
C80 P1 C65 C64 50.3(6) . . . . ?
O4 P1 C66 C67 94.6(5) . . . . ?
C65 P1 C66 C67 -142.6(5) . . . . ?
C80 P1 C66 C67 -28.0(5) . . . . ?
O4 P1 C66 C90 -92.7(5) . . . . ?
C65 P1 C66 C90 30.0(5) . . . . ?
C80 P1 C66 C90 144.7(5) . . . . ?
C90 C66 C67 O1 -172.3(5) . . . . ?
P1 C66 C67 O1 0.3(8) . . . . ?
C90 C66 C67 C68 5.2(9) . . . . ?
P1 C66 C67 C68 177.9(5) . . . . ?
C79 O1 C67 C66 34.0(8) . . . . ?
C79 O1 C67 C68 -143.6(6) . . . . ?
C99 O5 C68 C69 -31.0(8) . . . . ?
C99 O5 C68 C67 144.7(6) . . . . ?
C66 C67 C68 O5 -175.9(5) . . . . ?
O1 C67 C68 O5 1.8(8) . . . . ?
C66 C67 C68 C69 -0.1(9) . . . . ?
O1 C67 C68 C69 177.7(5) . . . . ?
O5 C68 C69 C91 170.7(5) . . . . ?
C67 C68 C69 C91 -4.8(9) . . . . ?
O5 C68 C69 P2 -2.4(8) . . . . ?
C67 C68 C69 P2 -177.9(5) . . . . ?
O6 P2 C69 C91 94.5(5) . . . . ?
C78 P2 C69 C91 -29.0(5) . . . . ?
C70 P2 C69 C91 -143.7(5) . . . . ?
O6 P2 C69 C68 -92.3(5) . . . . ?
C78 P2 C69 C68 144.2(5) . . . . ?
C70 P2 C69 C68 29.4(5) . . . . ?
O6 P2 C70 C71 -80.2(6) . . . . ?
C78 P2 C70 C71 51.7(6) . . . . ?
C69 P2 C70 C71 155.3(6) . . . . ?
O6 P2 C70 C99 93.1(5) . . . . ?
C78 P2 C70 C99 -135.0(5) . . . . ?
C69 P2 C70 C99 -31.4(6) . . . . ?
C99 C70 C71 C72 1.2(10) . . . . ?
P2 C70 C71 C72 174.4(5) . . . . ?
C70 C71 C72 C102 -0.5(10) . . . . ?
C70 C71 C72 C73 -179.9(6) . . . . ?
C102 C72 C73 C101 39.9(9) . . . . ?
C71 C72 C73 C101 -140.8(7) . . . . ?
C102 C72 C73 C100 -81.3(8) . . . . ?
C71 C72 C73 C100 98.0(8) . . . . ?
C102 C72 C73 C74 159.3(7) . . . . ?
C71 C72 C73 C74 -21.4(10) . . . . ?
C150 C75 C76 C94 142(2) . . . . ?
C147 C75 C76 C94 -101.1(19) . . . . ?
C153 C75 C76 C94 -65.1(15) . . . . ?
C155 C75 C76 C94 63(2) . . . . ?
C152 C75 C76 C94 16.9(17) . . . . ?
C154 C75 C76 C94 177(3) . . . . ?
C150 C75 C76 C77 -38(2) . . . . ?
C147 C75 C76 C77 77.9(19) . . . . ?
C153 C75 C76 C77 113.9(14) . . . . ?
C155 C75 C76 C77 -118.1(19) . . . . ?
C152 C75 C76 C77 -164.0(15) . . . . ?
C154 C75 C76 C77 -4(3) . . . . ?
C94 C76 C77 C78 1.3(10) . . . . ?
C75 C76 C77 C78 -177.8(6) . . . . ?
C76 C77 C78 C92 -2.9(10) . . . . ?
C76 C77 C78 P2 -174.2(5) . . . . ?
O6 P2 C78 C92 -94.4(5) . . . . ?
C69 P2 C78 C92 31.0(5) . . . . ?
C70 P2 C78 C92 134.3(5) . . . . ?
O6 P2 C78 C77 76.8(6) . . . . ?
C69 P2 C78 C77 -157.7(6) . . . . ?
C70 P2 C78 C77 -54.4(6) . . . . ?
C67 O1 C79 C84 150.4(5) . . . . ?
C67 O1 C79 C80 -32.5(8) . . . . ?
C84 C79 C80 C81 -3.4(8) . . . . ?
O1 C79 C80 C81 179.8(5) . . . . ?
C84 C79 C80 P1 174.1(5) . . . . ?
O1 C79 C80 P1 -2.8(8) . . . . ?
O4 P1 C80 C79 -96.8(5) . . . . ?
C66 P1 C80 C79 28.7(5) . . . . ?
C65 P1 C80 C79 132.8(4) . . . . ?
O4 P1 C80 C81 80.4(5) . . . . ?
C66 P1 C80 C81 -154.1(5) . . . . ?
C65 P1 C80 C81 -50.0(6) . . . . ?
C79 C80 C81 C82 0.8(8) . . . . ?
P1 C80 C81 C82 -176.5(5) . . . . ?
C80 C81 C82 C83 1.2(9) . . . . ?
C80 C81 C82 C85 -177.9(5) . . . . ?
C81 C82 C83 C84 -0.6(10) . . . . ?
C85 C82 C83 C84 178.5(6) . . . . ?
C80 C79 C84 C83 3.9(9) . . . . ?
O1 C79 C84 C83 -178.9(5) . . . . ?
C82 C83 C84 C79 -1.9(10) . . . . ?
C83 C82 C85 C87 69.2(9) . . . . ?
C81 C82 C85 C87 -111.7(8) . . . . ?
C83 C82 C85 C88 -52.6(9) . . . . ?
C81 C82 C85 C88 126.5(7) . . . . ?
C83 C82 C85 C86 -173.6(7) . . . . ?
C81 C82 C85 C86 5.5(9) . . . . ?
C90 O2 C89 C95 -151.2(6) . . . . ?
C90 O2 C89 C65 32.1(8) . . . . ?
C64 C65 C89 C95 2.4(9) . . . . ?
P1 C65 C89 C95 -172.3(5) . . . . ?
C64 C65 C89 O2 179.0(5) . . . . ?
P1 C65 C89 O2 4.2(8) . . . . ?
C89 O2 C90 C66 -33.4(8) . . . . ?
C89 O2 C90 C91 143.1(5) . . . . ?
C67 C66 C90 O2 170.8(5) . . . . ?
P1 C66 C90 O2 -1.9(8) . . . . ?
C67 C66 C90 C91 -5.6(9) . . . . ?
P1 C66 C90 C91 -178.2(4) . . . . ?
C68 C69 C91 O3 -171.5(5) . . . . ?
P2 C69 C91 O3 1.6(8) . . . . ?
C68 C69 C91 C90 4.5(9) . . . . ?
P2 C69 C91 C90 177.6(4) . . . . ?
C92 O3 C91 C69 31.2(8) . . . . ?
C92 O3 C91 C90 -145.0(5) . . . . ?
O2 C90 C91 C69 -175.9(5) . . . . ?
C66 C90 C91 C69 0.7(9) . . . . ?
O2 C90 C91 O3 0.5(8) . . . . ?
C66 C90 C91 O3 177.0(5) . . . . ?
C91 O3 C92 C78 -28.5(9) . . . . ?
C91 O3 C92 C93 150.3(5) . . . . ?
C77 C78 C92 O3 -178.8(6) . . . . ?
P2 C78 C92 O3 -6.9(9) . . . . ?
C77 C78 C92 C93 2.5(9) . . . . ?
P2 C78 C92 C93 174.4(5) . . . . ?
O3 C92 C93 C94 -179.6(6) . . . . ?
C78 C92 C93 C94 -0.7(10) . . . . ?
C77 C76 C94 C93 0.7(10) . . . . ?
C75 C76 C94 C93 179.8(6) . . . . ?
C92 C93 C94 C76 -0.9(10) . . . . ?
O2 C89 C95 C96 -179.1(6) . . . . ?
C65 C89 C95 C96 -2.2(10) . . . . ?
C89 C95 C96 C63 0.4(11) . . . . ?
C64 C63 C96 C95 1.1(10) . . . . ?
C62 C63 C96 C95 -179.3(7) . . . . ?
C68 O5 C99 C103 -149.9(6) . . . . ?
C68 O5 C99 C70 28.3(9) . . . . ?
C71 C70 C99 O5 -179.2(6) . . . . ?
P2 C70 C99 O5 7.2(9) . . . . ?
C71 C70 C99 C103 -1.1(9) . . . . ?
P2 C70 C99 C103 -174.6(5) . . . . ?
C71 C72 C102 C103 -0.2(10) . . . . ?
C73 C72 C102 C103 179.2(6) . . . . ?
O5 C99 C103 C102 178.7(6) . . . . ?
C70 C99 C103 C102 0.4(10) . . . . ?
C72 C102 C103 C99 0.2(10) . . . . ?
C104 C105 C106 C107 132.3(10) . . . . ?
C132 C105 C106 C107 10.2(10) . . . . ?
C151 C105 C106 C107 -111.3(11) . . . . ?
C104 C105 C106 C133 -47.1(11) . . . . ?
C132 C105 C106 C133 -169.3(7) . . . . ?
C151 C105 C106 C133 69.3(12) . . . . ?
C133 C106 C107 C108 1.7(9) . . . . ?
C105 C106 C107 C108 -177.8(6) . . . . ?
C106 C107 C108 C109 -2.2(9) . . . . ?
C106 C107 C108 P4 -177.0(5) . . . . ?
O12 P4 C108 C109 -99.5(5) . . . . ?
C131 P4 C108 C109 24.3(5) . . . . ?
C130 P4 C108 C109 129.1(5) . . . . ?
O12 P4 C108 C107 75.3(6) . . . . ?
C131 P4 C108 C107 -161.0(5) . . . . ?
C130 P4 C108 C107 -56.2(6) . . . . ?
C110 O7 C109 C134 154.9(5) . . . . ?
C110 O7 C109 C108 -26.9(8) . . . . ?
C107 C108 C109 O7 -177.1(5) . . . . ?
P4 C108 C109 O7 -2.2(8) . . . . ?
C107 C108 C109 C134 1.0(9) . . . . ?
P4 C108 C109 C134 175.9(5) . . . . ?
C109 O7 C110 C111 -150.9(5) . . . . ?
C109 O7 C110 C131 25.7(8) . . . . ?
C112 O8 C111 C110 145.7(5) . . . . ?
C112 O8 C111 C123 -31.6(8) . . . . ?
O7 C110 C111 O8 -1.6(8) . . . . ?
C131 C110 C111 O8 -178.4(5) . . . . ?
O7 C110 C111 C123 175.8(5) . . . . ?
C131 C110 C111 C123 -1.0(8) . . . . ?
C111 O8 C112 C122 30.3(9) . . . . ?
C111 O8 C112 C113 -149.5(5) . . . . ?
O8 C112 C113 C114 179.9(6) . . . . ?
C122 C112 C113 C114 0.0(9) . . . . ?
C112 C113 C114 C115 -0.2(10) . . . . ?
C113 C114 C115 C143 0.0(11) . . . . ?
C113 C114 C115 C116 -177.4(7) . . . . ?
C143 C115 C116 C149 3.0(15) . . . . ?
C114 C115 C116 C149 -179.7(13) . . . . ?
C143 C115 C116 C156 93(2) . . . . ?
C114 C115 C116 C156 -90(2) . . . . ?
C143 C115 C116 C144 121.9(10) . . . . ?
C114 C115 C116 C144 -60.8(12) . . . . ?
C143 C115 C116 C148 -119.5(13) . . . . ?
C114 C115 C116 C148 57.8(14) . . . . ?
C143 C115 C116 C158 -31(2) . . . . ?
C114 C115 C116 C158 147(2) . . . . ?
C143 C115 C116 C157 -151(2) . . . . ?
C114 C115 C116 C157 27(2) . . . . ?
C145 C118 C119 C127 78.5(10) . . . . ?
C146 C118 C119 C127 -159.2(7) . . . . ?
C117 C118 C119 C127 -43.6(11) . . . . ?
C145 C118 C119 C120 -96.3(9) . . . . ?
C146 C118 C119 C120 26.0(11) . . . . ?
C117 C118 C119 C120 141.6(8) . . . . ?
C127 C119 C120 C121 3.4(10) . . . . ?
C118 C119 C120 C121 178.6(7) . . . . ?
C119 C120 C121 C125 -2.3(9) . . . . ?
C119 C120 C121 P3 -177.9(5) . . . . ?
O9 P3 C121 C120 78.3(6) . . . . ?
C123 P3 C121 C120 -156.4(5) . . . . ?
C122 P3 C121 C120 -52.3(6) . . . . ?
O9 P3 C121 C125 -97.3(5) . . . . ?
C123 P3 C121 C125 28.1(5) . . . . ?
C122 P3 C121 C125 132.1(5) . . . . ?
O8 C112 C122 C143 -179.5(6) . . . . ?
C113 C112 C122 C143 0.4(9) . . . . ?
O8 C112 C122 P3 5.6(8) . . . . ?
C113 C112 C122 P3 -174.6(5) . . . . ?
O9 P3 C122 C112 94.8(5) . . . . ?
C121 P3 C122 C112 -135.0(5) . . . . ?
C123 P3 C122 C112 -30.5(5) . . . . ?
O9 P3 C122 C143 -79.7(6) . . . . ?
C121 P3 C122 C143 50.5(6) . . . . ?
C123 P3 C122 C143 155.0(6) . . . . ?
O8 C111 C123 C124 172.0(5) . . . . ?
C110 C111 C123 C124 -5.2(8) . . . . ?
O8 C111 C123 P3 -2.8(8) . . . . ?
C110 C111 C123 P3 180.0(4) . . . . ?
O9 P3 C123 C111 -92.8(5) . . . . ?
C121 P3 C123 C111 145.2(5) . . . . ?
C122 P3 C123 C111 29.8(5) . . . . ?
O9 P3 C123 C124 92.3(5) . . . . ?
C121 P3 C123 C124 -29.7(5) . . . . ?
C122 P3 C123 C124 -145.1(5) . . . . ?
C125 O10 C124 C128 -146.8(5) . . . . ?
C125 O10 C124 C123 28.7(8) . . . . ?
C111 C123 C124 O10 -169.5(5) . . . . ?
P3 C123 C124 O10 5.3(8) . . . . ?
C111 C123 C124 C128 5.8(8) . . . . ?
P3 C123 C124 C128 -179.3(4) . . . . ?
C124 O10 C125 C121 -30.5(8) . . . . ?
C124 O10 C125 C126 152.8(5) . . . . ?
C120 C121 C125 O10 -178.1(6) . . . . ?
P3 C121 C125 O10 -2.3(8) . . . . ?
C120 C121 C125 C126 -1.5(9) . . . . ?
P3 C121 C125 C126 174.3(5) . . . . ?
O10 C125 C126 C127 -179.0(6) . . . . ?
C121 C125 C126 C127 4.1(9) . . . . ?
C125 C126 C127 C119 -3.0(10) . . . . ?
C120 C119 C127 C126 -0.7(10) . . . . ?
C118 C119 C127 C126 -175.7(7) . . . . ?
C129 O11 C128 C124 143.9(5) . . . . ?
C129 O11 C128 C131 -32.2(8) . . . . ?
O10 C124 C128 O11 -0.8(8) . . . . ?
C123 C124 C128 O11 -176.5(5) . . . . ?
O10 C124 C128 C131 175.4(5) . . . . ?
C123 C124 C128 C131 -0.3(8) . . . . ?
C128 O11 C129 C138 -150.7(5) . . . . ?
C128 O11 C129 C130 30.9(8) . . . . ?
O11 C129 C130 C135 -177.6(5) . . . . ?
C138 C129 C130 C135 4.1(8) . . . . ?
O11 C129 C130 P4 6.8(7) . . . . ?
C138 C129 C130 P4 -171.5(4) . . . . ?
O12 P4 C130 C135 -85.5(6) . . . . ?
C108 P4 C130 C135 46.1(6) . . . . ?
C131 P4 C130 C135 150.8(5) . . . . ?
O12 P4 C130 C129 89.9(5) . . . . ?
C108 P4 C130 C129 -138.5(4) . . . . ?
C131 P4 C130 C129 -33.9(5) . . . . ?
O7 C110 C131 C128 -170.0(5) . . . . ?
C111 C110 C131 C128 6.5(8) . . . . ?
O7 C110 C131 P4 4.2(8) . . . . ?
C111 C110 C131 P4 -179.3(4) . . . . ?
O11 C128 C131 C110 170.0(5) . . . . ?
C124 C128 C131 C110 -5.9(9) . . . . ?
O11 C128 C131 P4 -4.3(8) . . . . ?
C124 C128 C131 P4 179.8(4) . . . . ?
O12 P4 C131 C110 96.7(5) . . . . ?
C108 P4 C131 C110 -25.5(5) . . . . ?
C130 P4 C131 C110 -141.2(5) . . . . ?
O12 P4 C131 C128 -89.0(5) . . . . ?
C108 P4 C131 C128 148.8(5) . . . . ?
C130 P4 C131 C128 33.1(5) . . . . ?
C107 C106 C133 C134 0.1(9) . . . . ?
C105 C106 C133 C134 179.5(6) . . . . ?
C106 C133 C134 C109 -1.2(10) . . . . ?
O7 C109 C134 C133 179.0(6) . . . . ?
C108 C109 C134 C133 0.7(9) . . . . ?
C129 C130 C135 C136 -1.6(9) . . . . ?
P4 C130 C135 C136 173.7(5) . . . . ?
C130 C135 C136 C137 -1.6(9) . . . . ?
C130 C135 C136 C139 180.0(6) . . . . ?
C135 C136 C137 C138 2.2(9) . . . . ?
C139 C136 C137 C138 -179.3(6) . . . . ?
C136 C137 C138 C129 0.3(9) . . . . ?
O11 C129 C138 C137 178.0(5) . . . . ?
C130 C129 C138 C137 -3.5(9) . . . . ?
C137 C136 C139 C141 56.4(9) . . . . ?
C135 C136 C139 C141 -125.2(7) . . . . ?
C137 C136 C139 C140 -64.2(8) . . . . ?
C135 C136 C139 C140 114.3(7) . . . . ?
C137 C136 C139 C142 171.6(8) . . . . ?
C135 C136 C139 C142 -9.9(10) . . . . ?
C114 C115 C143 C122 0.4(11) . . . . ?
C116 C115 C143 C122 177.8(7) . . . . ?
C112 C122 C143 C115 -0.6(10) . . . . ?
P3 C122 C143 C115 173.9(6) . . . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.146

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_ctbu11a
_database_code_depnum_ccdc_archive 'CCDC 1401376'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H96 O12 P4'
_chemical_formula_weight         2238.16

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   34.540(2)
_cell_length_b                   42.038(3)
_cell_length_c                   17.4446(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.248(3)
_cell_angle_gamma                90
_cell_volume                     24925(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19611
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.78

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             9312
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            439608
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.186
_diffrn_reflns_theta_max         33.200
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             46996
_reflns_number_gt                25043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.500 587 131 ' '
2 0.000 0.249 0.000 20 2 ' '
3 0.000 0.500 0.500 735 171 ' '
4 0.000 0.751 0.000 20 1 ' '
5 0.250 0.250 0.500 652 201 ' '
6 0.250 0.750 0.500 652 200 ' '
7 0.248 0.500 0.982 22 3 ' '
8 0.252 0.000 0.018 22 4 ' '
9 0.500 0.000 0.500 735 171 ' '
10 0.500 0.500 0.500 587 131 ' '
11 0.500 0.251 0.000 20 1 ' '
12 0.500 0.749 0.000 20 2 ' '
13 0.750 0.250 0.500 652 200 ' '
14 0.750 0.750 0.500 652 201 ' '
15 0.748 0.000 -0.018 22 3 ' '
16 0.752 0.500 0.018 22 4 ' '
_platon_squeeze_details          ?

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46996
_refine_ls_number_parameters     1450
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.1314
_refine_ls_wR_factor_ref         0.3117
_refine_ls_wR_factor_gt          0.2918
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09517(14) 0.2637(2) 0.0899(4) 0.299(12) Uani 1 1 d DG . . . .
C2 C 0.0943(2) 0.2307(2) 0.0872(5) 0.285(5) Uani 1 1 d DG . . . .
C3 C 0.0728(2) 0.21384(13) 0.1341(6) 0.285(5) Uani 1 1 d DG . . . .
C4 C 0.0523(2) 0.23005(18) 0.1836(4) 0.371(17) Uani 1 1 d DG . . . .
C5 C 0.05321(18) 0.26309(19) 0.1863(3) 0.205(7) Uani 1 1 d DG . . . .
C6 C 0.07464(16) 0.27992(13) 0.1394(4) 0.138(4) Uani 1 1 d DG . . . .
P1 P 0.05300(3) 0.0000 0.11002(5) 0.01812(17) Uani 1 2 d S T P . .
P2 P 0.44173(3) 0.0000 -0.10274(6) 0.02002(18) Uani 1 2 d S T P . .
P3 P 0.19427(2) -0.24934(2) -0.10618(4) 0.02182(14) Uani 1 1 d . . . . .
P4 P 0.19363(3) 0.0000 0.40065(5) 0.0229(2) Uani 1 2 d S T P . .
P5 P 0.29347(3) 0.0000 -0.37787(5) 0.0253(2) Uani 1 2 d S T P . .
P6 P 0.05000(3) -0.24677(2) -0.38963(6) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.48162(8) 0.0000 -0.12319(17) 0.0269(6) Uani 1 2 d S T P . .
O2 O 0.39681(6) -0.05753(5) -0.18003(12) 0.0286(4) Uani 1 1 d . . . . .
O3 O 0.23466(6) -0.24944(5) -0.12349(13) 0.0282(4) Uani 1 1 d . . . . .
O4 O 0.01186(7) 0.0000 0.12396(16) 0.0253(6) Uani 1 2 d S T P . .
C7 C 0.09083(10) 0.0000 0.1948(2) 0.0181(6) Uani 1 2 d S T P . .
C8 C 0.05644(7) -0.04151(7) -0.01574(15) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.0437 -0.0253 -0.0489 0.027 Uiso 1 1 calc R U . . .
O5 O 0.14929(6) -0.30626(5) -0.18807(12) 0.0300(5) Uani 1 1 d . . . . .
C9 C 0.38388(7) -0.02886(7) -0.21011(15) 0.0226(5) Uani 1 1 d . . . . .
O6 O 0.18337(9) 0.0000 0.47998(15) 0.0272(6) Uani 1 2 d S T P . .
C10 C 0.06613(8) -0.03564(6) 0.06490(15) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.33498(11) 0.0000 -0.3007(2) 0.0239(7) Uani 1 2 d S T P . .
C12 C 0.43105(8) -0.03575(6) -0.05458(16) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.18185(7) -0.28510(6) -0.06112(15) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.18302(8) -0.21385(7) -0.05863(17) 0.0238(5) Uani 1 1 d . . . . .
C15 C 0.19313(8) -0.29147(6) 0.01882(16) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.2065 -0.2754 0.0515 0.027 Uiso 1 1 calc R U . . .
C16 C 0.19422(8) -0.20825(6) 0.02154(17) 0.0238(5) Uani 1 1 d . . . . .
H16 H 0.2069 -0.2248 0.0535 0.029 Uiso 1 1 calc R U . . .
C17 C 0.15252(11) 0.0000 0.32191(19) 0.0205(7) Uani 1 2 d S T P . .
C18 C 0.43835(8) -0.07099(7) 0.05853(17) 0.0259(5) Uani 1 1 d . . . . .
O7 O 0.15212(7) -0.19094(5) -0.18475(14) 0.0392(6) Uani 1 1 d . . . . .
C19 C 0.16276(8) -0.30931(6) -0.10876(16) 0.0241(5) Uani 1 1 d . . . . .
C20 C 0.05580(8) -0.07599(7) -0.13640(16) 0.0245(5) Uani 1 1 d . . . . .
C21 C 0.08141(8) -0.09420(7) 0.00288(17) 0.0280(6) Uani 1 1 d . . . . .
H21 H 0.0868 -0.1143 -0.0177 0.034 Uiso 1 1 calc R U . . .
C22 C 0.44461(8) -0.04177(7) 0.02551(16) 0.0239(5) Uani 1 1 d . . . . .
H22 H 0.4582 -0.0255 0.0573 0.029 Uiso 1 1 calc R U . . .
C23 C 0.18550(8) -0.32026(7) 0.05186(17) 0.0255(5) Uani 1 1 d . . . . .
C24 C 0.16521(8) -0.18878(7) -0.10494(18) 0.0276(6) Uani 1 1 d . . . . .
C25 C 0.15506(9) -0.24861(7) -0.18788(17) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.13799(9) -0.27702(7) -0.21858(17) 0.0293(6) Uani 1 1 d . . . . .
C27 C 0.41226(8) -0.06025(7) -0.10104(17) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.18756(8) -0.17953(7) 0.05625(18) 0.0276(6) Uani 1 1 d . . . . .
C29 C 0.15726(8) -0.33937(7) -0.07835(18) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.1461 -0.3561 -0.1118 0.034 Uiso 1 1 calc R U . . .
O8 O 0.30249(8) 0.0000 -0.45706(16) 0.0316(7) Uani 1 2 d S T P . .
C30 C 0.06500(8) -0.07056(6) -0.04842(15) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.35076(8) -0.02864(7) -0.26959(15) 0.0237(5) Uani 1 1 d . . . . .
O9 O 0.08916(8) -0.30492(5) -0.30473(15) 0.0432(6) Uani 1 1 d . . . . .
C32 C 0.16818(9) -0.34461(7) 0.00075(18) 0.0283(6) Uani 1 1 d . . . . .
H32 H 0.1640 -0.3650 0.0214 0.034 Uiso 1 1 calc R U . . .
C33 C 0.40078(10) 0.0000 -0.1824(2) 0.0217(7) Uani 1 2 d S T P . .
C34 C 0.19649(9) -0.32625(7) 0.13989(17) 0.0295(6) Uani 1 1 d . . . . .
C35 C 0.17142(9) -0.15454(7) 0.0058(2) 0.0314(6) Uani 1 1 d . . . . .
H35 H 0.1679 -0.1342 0.0272 0.038 Uiso 1 1 calc R U . . .
C36 C 0.40794(9) -0.08983(7) -0.06921(19) 0.0295(6) Uani 1 1 d . . . . .
H36 H 0.3962 -0.1067 -0.1014 0.035 Uiso 1 1 calc R U . . .
C37 C 0.45095(9) -0.07697(7) 0.14646(19) 0.0306(6) Uani 1 1 d . . . . .
C38 C 0.13927(10) -0.21983(7) -0.21696(19) 0.0351(7) Uani 1 1 d . . . . .
C39 C 0.16078(9) -0.15895(7) -0.0728(2) 0.0330(7) Uani 1 1 d . . . . .
H39 H 0.1504 -0.1417 -0.1053 0.040 Uiso 1 1 calc R U . . .
C40 C 0.19889(9) -0.17423(7) 0.14447(19) 0.0307(6) Uani 1 1 d . . . . .
C41 C 0.21744(9) -0.03608(8) 0.37844(15) 0.0293(6) Uani 1 1 d . . . . .
C42 C 0.42072(9) -0.09482(8) 0.0098(2) 0.0320(6) Uani 1 1 d . . . . .
H42 H 0.4173 -0.1152 0.0311 0.038 Uiso 1 1 calc R U . . .
O10 O 0.05953(10) -0.24673(6) -0.46858(16) 0.0534(8) Uani 1 1 d . . . . .
C43 C 0.08506(9) -0.09959(8) -0.16157(19) 0.0349(7) Uani 1 1 d . . . . .
H43 H 0.0819 -0.0997 -0.2185 0.052 Uiso 1 1 calc R U . . .
H43A H 0.0800 -0.1210 -0.1432 0.052 Uiso 1 1 calc R U . . .
H43B H 0.1120 -0.0932 -0.1390 0.052 Uiso 1 1 calc R U . . .
C44 C 0.05823(9) -0.04492(7) -0.18235(17) 0.0303(6) Uani 1 1 d . . . . .
H44 H 0.0843 -0.0353 -0.1664 0.046 Uiso 1 1 calc R U . . .
H44A H 0.0380 -0.0301 -0.1716 0.046 Uiso 1 1 calc R U . . .
H44B H 0.0540 -0.0496 -0.2382 0.046 Uiso 1 1 calc R U . . .
O11 O 0.09112(9) -0.18985(6) -0.30022(18) 0.0632(10) Uani 1 1 d . . . . .
C45 C 0.01320(9) -0.08916(9) -0.1573(2) 0.0376(7) Uani 1 1 d . . . . .
H45 H 0.0072 -0.0942 -0.2130 0.056 Uiso 1 1 calc R U . . .
H45A H -0.0054 -0.0731 -0.1452 0.056 Uiso 1 1 calc R U . . .
H45B H 0.0109 -0.1084 -0.1269 0.056 Uiso 1 1 calc R U . . .
C46 C 0.09150(12) -0.24732(7) -0.3122(2) 0.0421(9) Uani 1 1 d . . . . .
C47 C 0.19570(12) -0.29542(8) 0.1854(2) 0.0411(8) Uani 1 1 d . . . . .
H47 H 0.2026 -0.2998 0.2413 0.062 Uiso 1 1 calc R U . . .
H47A H 0.1693 -0.2862 0.1738 0.062 Uiso 1 1 calc R U . . .
H47B H 0.2147 -0.2804 0.1703 0.062 Uiso 1 1 calc R U . . .
C48 C 0.10598(10) -0.27638(7) -0.28015(19) 0.0367(7) Uani 1 1 d . . . . .
C49 C 0.02582(13) -0.28209(8) -0.3672(2) 0.0482(10) Uani 1 1 d . . . . .
C50 C 0.04895(12) -0.30675(8) -0.3297(2) 0.0460(10) Uani 1 1 d . . . . .
C51 C 0.25780(10) -0.04222(9) 0.40169(17) 0.0384(8) Uani 1 1 d . . . . .
H51 H 0.2743 -0.0260 0.4276 0.046 Uiso 1 1 calc R U . . .
C52 C 0.02744(14) -0.21093(8) -0.3661(2) 0.0590(13) Uani 1 1 d . . . . .
C53 C 0.16741(11) -0.34927(8) 0.1666(2) 0.0382(7) Uani 1 1 d . . . . .
H53 H 0.1705 -0.3704 0.1448 0.057 Uiso 1 1 calc R U . . .
H53A H 0.1405 -0.3417 0.1486 0.057 Uiso 1 1 calc R U . . .
H53B H 0.1726 -0.3505 0.2236 0.057 Uiso 1 1 calc R U . . .
C54 C 0.45162(11) -0.04574(8) 0.19307(18) 0.0372(7) Uani 1 1 d . . . . .
H54 H 0.4704 -0.0309 0.1763 0.056 Uiso 1 1 calc R U . . .
H54A H 0.4596 -0.0502 0.2488 0.056 Uiso 1 1 calc R U . . .
H54B H 0.4253 -0.0362 0.1838 0.056 Uiso 1 1 calc R U . . .
C55 C 0.23800(10) -0.34057(9) 0.1576(2) 0.0417(8) Uani 1 1 d . . . . .
H55 H 0.2380 -0.3613 0.1321 0.063 Uiso 1 1 calc R U . . .
H55A H 0.2460 -0.3432 0.2140 0.063 Uiso 1 1 calc R U . . .
H55B H 0.2565 -0.3263 0.1381 0.063 Uiso 1 1 calc R U . . .
C56 C 0.17037(13) -0.15065(9) 0.1717(2) 0.0478(9) Uani 1 1 d . . . . .
H56 H 0.1728 -0.1299 0.1475 0.072 Uiso 1 1 calc R U . . .
H56A H 0.1767 -0.1485 0.2285 0.072 Uiso 1 1 calc R U . . .
H56B H 0.1434 -0.1585 0.1566 0.072 Uiso 1 1 calc R U . . .
C57 C 0.03216(14) -0.33575(9) -0.3170(3) 0.0568(12) Uani 1 1 d . . . . .
H57 H 0.0484 -0.3525 -0.2932 0.068 Uiso 1 1 calc R U . . .
C58 C 0.24061(11) -0.16066(10) 0.1627(2) 0.0449(9) Uani 1 1 d . . . . .
H58 H 0.2590 -0.1757 0.1453 0.067 Uiso 1 1 calc R U . . .
H58A H 0.2481 -0.1573 0.2189 0.067 Uiso 1 1 calc R U . . .
H58B H 0.2415 -0.1404 0.1354 0.067 Uiso 1 1 calc R U . . .
C59 C -0.01497(12) -0.28797(9) -0.3886(2) 0.0523(11) Uani 1 1 d . . . . .
H59 H -0.0311 -0.2715 -0.4144 0.063 Uiso 1 1 calc R U . . .
C60 C -0.03270(13) -0.31647(9) -0.3740(3) 0.0563(12) Uani 1 1 d . . . . .
C61 C 0.27431(12) -0.07138(11) 0.38792(19) 0.0512(11) Uani 1 1 d . . . . .
C62 C -0.07736(14) -0.32148(11) -0.3977(3) 0.0674(15) Uani 1 1 d . . . . .
C63 C 0.31859(13) -0.07732(14) 0.4132(2) 0.0666(15) Uani 1 1 d . . . . .
C64 C 0.23823(16) -0.03108(17) -0.1735(3) 0.0686(15) Uani 1 1 d D . . . .
C65 C 0.19746(13) -0.20518(8) 0.1893(2) 0.0417(8) Uani 1 1 d . . . . .
H65 H 0.1709 -0.2142 0.1772 0.063 Uiso 1 1 calc R U . . .
H65A H 0.2043 -0.2010 0.2453 0.063 Uiso 1 1 calc R U . . .
H65B H 0.2163 -0.2203 0.1741 0.063 Uiso 1 1 calc R U . . .
C66 C 0.10688(12) -0.21903(7) -0.2783(2) 0.0455(10) Uani 1 1 d . . . . .
C67 C 0.32668(15) -0.03036(18) 0.1606(3) 0.0779(19) Uani 1 1 d D . . . .
C68 C 0.26275(16) -0.03177(16) 0.2057(3) 0.0677(15) Uani 1 1 d . . . . .
C70 C 0.05130(15) -0.18701(8) -0.3269(3) 0.0659(16) Uani 1 1 d . . . . .
C71 C -0.00372(18) -0.15167(10) -0.3360(3) 0.089(2) Uani 1 1 d . . . . .
H71 H -0.0139 -0.1314 -0.3260 0.107 Uiso 1 1 calc R U . . .
C72 C -0.01340(14) -0.20387(9) -0.3885(3) 0.0607(14) Uani 1 1 d . . . . .
H72 H -0.0303 -0.2198 -0.4145 0.073 Uiso 1 1 calc R U . . .
C73 C -0.02949(17) -0.17498(10) -0.3739(3) 0.0797(19) Uani 1 1 d . . . . .
C74 C -0.07415(17) -0.16876(13) -0.3979(3) 0.083(2) Uani 1 1 d . . . . .
C75 C 0.03615(18) -0.15761(9) -0.3129(3) 0.090(2) Uani 1 1 d . . . . .
H75 H 0.0530 -0.1415 -0.2876 0.108 Uiso 1 1 calc R U . . .
C76 C -0.0809(2) -0.16150(18) -0.4869(4) 0.119(3) Uani 1 1 d . . . . .
H76 H -0.0726 -0.1798 -0.5147 0.179 Uiso 1 1 calc R U . . .
H76A H -0.0655 -0.1428 -0.4963 0.179 Uiso 1 1 calc R U . . .
H76B H -0.1089 -0.1574 -0.5058 0.179 Uiso 1 1 calc R U . . .
C77 C 0.49276(11) -0.09176(10) 0.1595(2) 0.0469(9) Uani 1 1 d . . . . .
H77 H 0.4927 -0.1106 0.1263 0.070 Uiso 1 1 calc R U . . .
H77A H 0.5005 -0.0979 0.2142 0.070 Uiso 1 1 calc R U . . .
H77B H 0.5115 -0.0761 0.1461 0.070 Uiso 1 1 calc R U . . .
C78 C 0.42209(12) -0.09935(10) 0.1767(2) 0.0473(9) Uani 1 1 d . . . . .
H78 H 0.3951 -0.0917 0.1594 0.071 Uiso 1 1 calc R U . . .
H78A H 0.4280 -0.0998 0.2338 0.071 Uiso 1 1 calc R U . . .
H78B H 0.4247 -0.1208 0.1564 0.071 Uiso 1 1 calc R U . . .
C79 C -0.00762(13) -0.34062(10) -0.3383(3) 0.0574(12) Uani 1 1 d . . . . .
H79 H -0.0184 -0.3607 -0.3287 0.069 Uiso 1 1 calc R U . . .
C80 C 0.17556(18) -0.0271(3) -0.1306(5) 0.161(5) Uani 1 1 d . U . . .
C81 C 0.1944(3) -0.0371(3) 0.1414(6) 0.1418(18) Uani 1 1 d D . . . .
C82 C 0.2238(3) -0.0204(2) 0.1944(3) 0.124(3) Uani 1 1 d . . . . .
C83 C 0.34611(17) -0.0303(2) 0.0221(6) 0.128(4) Uani 1 1 d D . . . .
C84 C -0.09984(17) -0.29036(15) -0.3936(4) 0.099(2) Uani 1 1 d . . . . .
H84 H -0.1280 -0.2949 -0.3991 0.149 Uiso 1 1 calc R U . . .
H84A H -0.0953 -0.2762 -0.4357 0.149 Uiso 1 1 calc R U . . .
H84B H -0.0906 -0.2800 -0.3433 0.149 Uiso 1 1 calc R U . . .
C86 C 0.2445(3) -0.0584(3) -0.1272(6) 0.144(4) Uani 1 1 d D . . . .
C87 C 0.2066(3) -0.01339(19) -0.1769(3) 0.145(4) Uani 1 1 d D . . . .
C88 C 0.1739(3) -0.0570(2) -0.0038(6) 0.1418(18) Uani 1 1 d D U . . .
C89 C 0.3256(3) -0.0587(2) 0.0354(5) 0.141(5) Uani 1 1 d D . . . .
C91 C 0.1847(3) -0.0529(2) -0.0851(7) 0.233(7) Uani 1 1 d D U . . .
C92 C -0.08485(19) -0.33364(19) -0.4819(4) 0.106(2) Uani 1 1 d . . . . .
H92 H -0.1131 -0.3375 -0.4988 0.159 Uiso 1 1 calc R U . . .
H92A H -0.0704 -0.3535 -0.4848 0.159 Uiso 1 1 calc R U . . .
H92B H -0.0759 -0.3177 -0.5158 0.159 Uiso 1 1 calc R U . . .
C93 C 0.2542(3) -0.0622(3) 0.1474(7) 0.237(10) Uani 1 1 d D . . . .
C95 C 0.3178(3) -0.0547(2) 0.1193(9) 0.233(9) Uani 1 1 d D . . . .
C96 C 0.10670(7) -0.02880(6) 0.22548(14) 0.0196(5) Uani 1 1 d . . . . .
C97 C -0.0928(2) -0.3471(2) -0.3441(5) 0.131(4) Uani 1 1 d . . . . .
H97 H -0.1216 -0.3478 -0.3559 0.197 Uiso 1 1 calc R U . . .
H97A H -0.0842 -0.3414 -0.2893 0.197 Uiso 1 1 calc R U . . .
H97B H -0.0822 -0.3681 -0.3539 0.197 Uiso 1 1 calc R U . . .
C100 C 0.0893(5) 0.2626(4) -0.0634(7) 0.209(7) Uiso 1 1 d D . . . .
C98 C 0.01358(18) 0.2788(2) 0.1907(3) 0.105(3) Uani 1 1 d DG . . . .
C103 C 0.0158(3) 0.30636(17) 0.1478(4) 0.165(5) Uani 1 1 d DG . . . .
C102 C -0.0173(4) 0.31735(14) 0.0974(5) 0.44(2) Uani 1 1 d DG . . . .
C104 C -0.0526(3) 0.3008(3) 0.0900(4) 0.282(12) Uani 1 1 d G . . . .
C153 C -0.05477(16) 0.2732(3) 0.1330(5) 0.368(18) Uani 1 1 d G . . . .
C101 C -0.0217(2) 0.2622(2) 0.1834(4) 0.190(6) Uani 1 1 d DG . . . .
C105 C 0.0963(2) 0.2745(3) 0.0108(8) 0.246(10) Uani 1 1 d D . . . .
C107 C 0.0541(4) 0.3165(3) 0.0475(9) 0.315(10) Uani 1 1 d D U . . .
C109 C 0.26993(8) 0.03570(8) -0.35417(15) 0.0260(5) Uani 1 1 d . . . . .
C110 C 0.22910(9) 0.04173(8) -0.37627(16) 0.0309(6) Uani 1 1 d . . . . .
H110 H 0.2126 0.0257 -0.4029 0.037 Uiso 1 1 calc R U . . .
C111 C 0.21245(9) 0.07067(8) -0.35988(17) 0.0330(7) Uani 1 1 d . . . . .
C112 C 0.16801(10) 0.07673(10) -0.38455(19) 0.0411(8) Uani 1 1 d . . . . .
C113 C 0.15884(12) 0.08321(13) -0.4711(2) 0.0577(12) Uani 1 1 d . . . . .
H113 H 0.1650 0.0643 -0.4995 0.087 Uiso 1 1 calc R U . . .
H114 H 0.1747 0.1012 -0.4835 0.087 Uiso 1 1 calc R U . . .
H115 H 0.1308 0.0883 -0.4864 0.087 Uiso 1 1 calc R U . . .
C114 C 0.14482(12) 0.04684(15) -0.3695(4) 0.0815(19) Uani 1 1 d . . . . .
H116 H 0.1166 0.0514 -0.3813 0.122 Uiso 1 1 calc R U . . .
H117 H 0.1522 0.0406 -0.3147 0.122 Uiso 1 1 calc R U . . .
H118 H 0.1509 0.0295 -0.4029 0.122 Uiso 1 1 calc R U . . .
C115 C 0.15409(15) 0.10479(18) -0.3416(4) 0.100(3) Uani 1 1 d . . . . .
H119 H 0.1661 0.1244 -0.3568 0.150 Uiso 1 1 calc R U . . .
H120 H 0.1618 0.1016 -0.2853 0.150 Uiso 1 1 calc R U . . .
H121 H 0.1254 0.1065 -0.3550 0.150 Uiso 1 1 calc R U . . .
O12 O 0.33409(6) -0.05756(5) -0.29125(12) 0.0306(5) Uani 1 1 d . . . . .
C116 C 0.29357(8) 0.05974(8) -0.31607(16) 0.0289(6) Uani 1 1 d . . . . .
C117 C 0.27764(10) 0.08891(8) -0.3013(2) 0.0391(8) Uani 1 1 d . . . . .
H122 H 0.2942 0.1054 -0.2769 0.047 Uiso 1 1 calc R U . . .
C118 C 0.23753(11) 0.09382(9) -0.32227(19) 0.0398(8) Uani 1 1 d . . . . .
H123 H 0.2268 0.1137 -0.3105 0.048 Uiso 1 1 calc R U . . .
C119 C -0.0888(2) -0.13892(18) -0.3576(5) 0.122(3) Uani 1 1 d . . . . .
H124 H -0.1175 -0.1373 -0.3722 0.183 Uiso 1 1 calc R U . . .
H125 H -0.0766 -0.1197 -0.3746 0.183 Uiso 1 1 calc R U . . .
H126 H -0.0815 -0.1411 -0.3010 0.183 Uiso 1 1 calc R U . . .
C120 C 0.2680(4) -0.08193(12) 0.0319(7) 0.198(8) Uani 1 1 d D . . . .
C121 C 0.2320(3) -0.08172(12) -0.0027(5) 0.154(5) Uani 1 1 d D U . . .
C122 C -0.0978(2) -0.19767(19) -0.3844(6) 0.153(5) Uani 1 1 d . . . . .
H127 H -0.0920 -0.2151 -0.4180 0.229 Uiso 1 1 calc R U . . .
H128 H -0.1259 -0.1926 -0.3967 0.229 Uiso 1 1 calc R U . . .
H129 H -0.0909 -0.2042 -0.3297 0.229 Uiso 1 1 calc R U . . .
C123 C 0.0987(4) 0.2231(4) -0.0151(13) 0.285(5) Uani 1 1 d D . . . .
C124 C 0.0756(3) 0.1927(3) 0.0742(10) 0.285(5) Uani 1 1 d D . . . .
C127 C -0.0868(2) 0.2320(3) 0.0617(9) 0.299(10) Uani 1 1 d D U . . .
C128 C 0.0468(4) 0.1821(3) 0.1044(9) 0.285(5) Uani 1 1 d D . . . .
O13 O 0.09460(6) -0.05761(5) 0.19368(11) 0.0269(4) Uani 1 1 d . . . . .
O14 O 0.15290(7) -0.05751(5) 0.31436(12) 0.0318(5) Uani 1 1 d . . . . .
C130 C 0.13779(8) -0.02869(7) 0.28903(14) 0.0220(5) Uani 1 1 d . . . . .
C131 C 0.09026(9) -0.08967(6) 0.08287(17) 0.0270(6) Uani 1 1 d . . . . .
H131 H 0.1009 -0.1066 0.1163 0.032 Uiso 1 1 calc R U . . .
C132 C 0.08337(8) -0.06025(7) 0.11339(15) 0.0230(5) Uani 1 1 d . . . . .
C133 C 0.19354(10) -0.05989(8) 0.34135(16) 0.0328(7) Uani 1 1 d . . . . .
C134 C 0.20909(13) -0.08969(9) 0.3293(2) 0.0484(10) Uani 1 1 d . . . . .
H134 H 0.1925 -0.1062 0.3054 0.058 Uiso 1 1 calc R U . . .
C135 C 0.24870(14) -0.09480(11) 0.3524(2) 0.0603(13) Uani 1 1 d . . . . .
H135 H 0.2591 -0.1152 0.3437 0.072 Uiso 1 1 calc R U . . .
C136 C 0.32556(16) -0.08731(19) 0.4990(3) 0.096(2) Uani 1 1 d . . . . .
H136 H 0.3095 -0.1061 0.5051 0.143 Uiso 1 1 calc R U . . .
H137 H 0.3182 -0.0698 0.5307 0.143 Uiso 1 1 calc R U . . .
H138 H 0.3534 -0.0924 0.5162 0.143 Uiso 1 1 calc R U . . .
C137 C 0.34264(15) -0.04673(19) 0.4078(4) 0.100(2) Uani 1 1 d . . . . .
H139 H 0.3708 -0.0515 0.4219 0.150 Uiso 1 1 calc R U . . .
H140 H 0.3355 -0.0307 0.4436 0.150 Uiso 1 1 calc R U . . .
H141 H 0.3370 -0.0385 0.3544 0.150 Uiso 1 1 calc R U . . .
C138 C 0.3325(2) -0.1032(2) 0.3636(5) 0.159(5) Uani 1 1 d . . . . .
H142 H 0.3279 -0.0965 0.3089 0.238 Uiso 1 1 calc R U . . .
H143 H 0.3607 -0.1069 0.3812 0.238 Uiso 1 1 calc R U . . .
H144 H 0.3180 -0.1229 0.3686 0.238 Uiso 1 1 calc R U . . .
C139 C 0.3538(2) 0.0000 0.0713(9) 0.172(8) Uani 1 2 d DS TU P . .
C140 C 0.3447(3) 0.0000 0.1315(7) 0.202(10) Uani 1 2 d DS TU P . .
C141 C 0.1546(2) -0.0301(3) 0.0091(6) 0.1418(18) Uani 1 1 d D . . . .
C142 C 0.2203(4) -0.0692(3) -0.0856(8) 0.252(9) Uani 1 1 d D U . . .
C143 C 0.2808(4) -0.0693(3) 0.1202(11) 0.288(13) Uani 1 1 d D . . . .
C145 C 0.2117(2) -0.0613(3) 0.1201(7) 0.1418(18) Uani 1 1 d D . . . .
C99 C 0.0120(2) 0.2177(2) 0.1875(3) 0.126(4) Uani 1 1 d DG . . . .
C108 C 0.0228(2) 0.1918(2) 0.1464(5) 0.218(7) Uani 1 1 d DG U . . .
C151 C -0.0054(4) 0.17609(11) 0.0927(5) 0.278(10) Uani 1 1 d DG U . . .
C129 C -0.0442(3) 0.1863(2) 0.0800(5) 0.354(17) Uani 1 1 d DG . . . .
C154 C -0.05499(16) 0.2122(3) 0.1211(5) 0.269(10) Uani 1 1 d G U . . .
C126 C -0.0269(2) 0.22790(19) 0.1748(4) 0.220(9) Uani 1 1 d DG . . . .
C155 C 0.0498(4) 0.3085(2) 0.1148(7) 0.275(10) Uani 1 1 d D U . . .
C156 C 0.0717(4) 0.1891(3) -0.0043(9) 0.285(5) Uani 1 1 d D . . . .
C157 C 0.0752(3) 0.3038(3) 0.0030(8) 0.256(9) Uani 1 1 d D U . . .
C158 C 0.0159(3) 0.1662(3) 0.0257(9) 0.285(5) Uani 1 1 d D . . . .
C159 C 0.0159(4) 0.32816(19) -0.0104(11) 0.334(16) Uani 1 1 d D . . . .
C160 C 0.2013(2) -0.0723(3) 0.0391(6) 0.1418(18) Uani 1 1 d D U . . .
C162 C 0.3336(2) -0.0187(3) -0.0588(6) 0.230(10) Uani 1 1 d D . . . .
C163 C 0.2996(3) -0.0709(3) -0.0165(10) 0.225(10) Uani 1 1 d D . . . .
C164 C 0.3007(4) -0.0334(4) -0.1144(7) 0.298(14) Uani 1 1 d D . . . .
C165 C 0.2851(4) -0.0619(2) -0.0805(7) 0.250(12) Uani 1 1 d D . . . .
C166 C 0.2751(3) -0.0202(2) -0.1635(4) 0.125(3) Uani 1 1 d D . . . .
C170 C 0.1657(2) -0.01668(19) 0.0937(5) 0.1418(18) Uani 1 1 d D . . . .
C171 C 0.2983(3) -0.01262(18) 0.2094(3) 0.157(4) Uani 1 1 d D . . . .
C173 C 0.1578(2) 0.0000 -0.1012(5) 0.161(5) Uani 1 2 d DS TU P . .
C175 C 0.14863(18) 0.0000 -0.0376(7) 0.137(5) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C105 1.460(13) . ?
C2 C3 1.3900 . ?
C2 C124 1.723(17) . ?
C2 C123 1.85(2) . ?
C3 C124 1.388(17) . ?
C3 C4 1.3900 . ?
C3 C128 1.640(15) . ?
C3 C108 2.007(12) . ?
C4 C5 1.3900 . ?
C4 C99 1.498(9) . ?
C4 C108 1.954(13) . ?
C5 C6 1.3900 . ?
C5 C98 1.534(7) . ?
C6 C155 1.495(11) . ?
P1 O4 1.484(3) . ?
P1 C10 1.788(3) 6 ?
P1 C10 1.788(3) . ?
P1 C7 1.790(4) . ?
P2 O1 1.483(3) . ?
P2 C12 1.792(3) . ?
P2 C12 1.792(3) 6 ?
P2 C33 1.798(4) . ?
P3 O3 1.479(2) . ?
P3 C14 1.783(3) . ?
P3 C25 1.783(3) . ?
P3 C13 1.784(3) . ?
P4 O6 1.488(3) . ?
P4 C17 1.791(4) . ?
P4 C41 1.800(3) 6 ?
P4 C41 1.800(3) . ?
P5 O8 1.469(3) . ?
P5 C11 1.784(4) . ?
P5 C109 1.790(3) 6 ?
P5 C109 1.790(3) . ?
P6 O10 1.472(3) . ?
P6 C52 1.778(4) . ?
P6 C49 1.781(4) . ?
P6 C46 1.786(3) . ?
O2 C9 1.358(3) . ?
O2 C27 1.391(3) . ?
C7 C96 1.396(3) 6 ?
C7 C96 1.396(3) . ?
C8 C30 1.402(4) . ?
C8 C10 1.409(4) . ?
C8 H8 0.9500 . ?
O5 C26 1.369(3) . ?
O5 C19 1.385(3) . ?
C9 C33 1.395(3) . ?
C9 C31 1.401(3) . ?
C10 C132 1.401(4) . ?
C11 C31 1.391(3) . ?
C11 C31 1.391(3) 6 ?
C12 C27 1.397(4) . ?
C12 C22 1.415(4) . ?
C13 C19 1.402(4) . ?
C13 C15 1.405(4) . ?
C14 C24 1.402(4) . ?
C14 C16 1.403(4) . ?
C15 C23 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C28 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C130 1.392(3) . ?
C17 C130 1.393(3) 6 ?
C18 C42 1.383(4) . ?
C18 C22 1.390(4) . ?
C18 C37 1.539(4) . ?
O7 C38 1.378(4) . ?
O7 C24 1.388(4) . ?
C19 C29 1.396(4) . ?
C20 C30 1.528(4) . ?
C20 C43 1.535(4) . ?
C20 C44 1.542(4) . ?
C20 C45 1.554(4) . ?
C21 C131 1.388(4) . ?
C21 C30 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C32 1.418(4) . ?
C23 C34 1.536(4) . ?
C24 C39 1.394(4) . ?
C25 C38 1.386(4) . ?
C25 C26 1.396(4) . ?
C26 C48 1.398(4) . ?
C27 C36 1.380(4) . ?
C28 C35 1.420(4) . ?
C28 C40 1.535(4) . ?
C29 C32 1.382(4) . ?
C29 H29 0.9500 . ?
C31 O12 1.369(3) . ?
O9 C48 1.368(4) . ?
O9 C50 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C9 1.395(3) 6 ?
C34 C47 1.522(5) . ?
C34 C53 1.526(4) . ?
C34 C55 1.535(5) . ?
C35 C39 1.367(5) . ?
C35 H35 0.9500 . ?
C36 C42 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C78 1.531(5) . ?
C37 C54 1.542(5) . ?
C37 C77 1.551(5) . ?
C38 C66 1.404(4) . ?
C39 H39 0.9500 . ?
C40 C65 1.523(5) . ?
C40 C58 1.530(5) . ?
C40 C56 1.532(4) . ?
C41 C133 1.383(4) . ?
C41 C51 1.405(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
O11 C66 1.369(4) . ?
O11 C70 1.377(5) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C66 1.391(4) . ?
C46 C48 1.399(4) . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C49 C50 1.398(5) . ?
C49 C59 1.414(6) . ?
C50 C57 1.384(5) . ?
C51 C61 1.391(5) . ?
C51 H51 0.9500 . ?
C52 C70 1.399(5) . ?
C52 C72 1.426(6) . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C79 1.373(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.389(5) . ?
C59 H59 0.9500 . ?
C60 C79 1.406(6) . ?
C60 C62 1.539(6) . ?
C61 C135 1.393(7) . ?
C61 C63 1.535(5) . ?
C62 C84 1.530(8) . ?
C62 C92 1.532(8) . ?
C62 C97 1.580(8) . ?
C63 C138 1.522(7) . ?
C63 C136 1.532(7) . ?
C63 C137 1.543(9) . ?
C64 C87 1.314(9) . ?
C64 C166 1.335(9) . ?
C64 C86 1.397(13) . ?
C65 H65 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C67 C95 1.259(12) . ?
C67 C140 1.545(9) . ?
C67 C171 1.592(11) . ?
C68 C82 1.408(10) . ?
C68 C171 1.461(10) . ?
C68 C93 1.627(15) . ?
C70 C75 1.380(6) . ?
C71 C75 1.387(8) . ?
C71 C73 1.407(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.547(7) . ?
C74 C122 1.506(10) . ?
C74 C76 1.559(9) . ?
C74 C119 1.565(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 H77 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C78 H78 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 H79 0.9500 . ?
C80 C91 1.347(15) . ?
C80 C173 1.431(10) . ?
C80 C87 1.562(14) . ?
C81 C145 1.267(14) . ?
C81 C82 1.431(12) . ?
C81 C170 1.456(11) . ?
C82 C82 1.713(18) 6 ?
C83 C89 1.425(13) . ?
C83 C162 1.484(12) . ?
C83 C139 1.533(10) . ?
C84 H84 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C86 C142 1.282(13) . ?
C86 C165 1.500(15) . ?
C87 C87 1.126(16) 6 ?
C88 C160 1.273(12) . ?
C88 C141 1.351(11) . ?
C88 C91 1.540(14) . ?
C89 C163 1.266(14) . ?
C89 C95 1.544(18) . ?
C91 C142 1.411(16) . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 C143 1.15(2) . ?
C93 C145 1.460(12) . ?
C95 C143 1.421(17) . ?
C96 O13 1.366(3) . ?
C96 C130 1.399(3) . ?
C97 H97 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C100 C127 1.289(14) 2 ?
C100 C105 1.369(13) . ?
C100 C153 1.61(3) 2 ?
C100 C123 1.87(2) . ?
C98 C103 1.3900 . ?
C98 C101 1.3900 . ?
C103 C102 1.3900 . ?
C103 C155 1.400(12) . ?
C102 C104 1.3900 . ?
C102 C159 1.59(2) 2 ?
C104 C153 1.3900 . ?
C104 C157 1.677(14) 2 ?
C153 C101 1.3900 . ?
C153 C100 1.607(16) 2 ?
C101 C126 1.457(10) . ?
C105 C157 1.424(16) . ?
C107 C155 1.254(14) . ?
C107 C157 1.272(15) . ?
C107 C159 1.59(2) . ?
C109 C116 1.392(4) . ?
C109 C110 1.417(4) . ?
C110 C111 1.397(5) . ?
C110 H110 0.9500 . ?
C111 C118 1.387(5) . ?
C111 C112 1.540(4) . ?
C112 C113 1.511(5) . ?
C112 C115 1.520(6) . ?
C112 C114 1.538(7) . ?
C113 H113 0.9800 . ?
C113 H114 0.9800 . ?
C113 H115 0.9800 . ?
C114 H116 0.9800 . ?
C114 H117 0.9800 . ?
C114 H118 0.9800 . ?
C115 H119 0.9800 . ?
C115 H120 0.9800 . ?
C115 H121 0.9800 . ?
O12 C116 1.392(3) 6 ?
C116 C117 1.387(5) . ?
C116 O12 1.392(3) 6 ?
C117 C118 1.384(5) . ?
C117 H122 0.9500 . ?
C118 H123 0.9500 . ?
C119 H124 0.9800 . ?
C119 H125 0.9800 . ?
C119 H126 0.9800 . ?
C120 C121 1.282(13) . ?
C120 C163 1.566(18) . ?
C120 C143 1.61(2) . ?
C121 C160 1.445(13) . ?
C121 C142 1.525(15) . ?
C122 H127 0.9800 . ?
C122 H128 0.9800 . ?
C122 H129 0.9800 . ?
C123 C127 0.92(2) 2 ?
C123 C156 1.73(2) . ?
C124 C128 1.284(14) . ?
C124 C156 1.359(15) . ?
C127 C123 0.92(2) 2 ?
C127 C100 1.289(14) 2 ?
C127 C154 1.603(13) . ?
C128 C108 1.267(13) . ?
C128 C158 1.717(19) . ?
C128 C151 1.794(16) . ?
O13 C132 1.390(3) . ?
O14 C130 1.361(3) . ?
O14 C133 1.403(4) . ?
C131 C132 1.384(4) . ?
C131 H131 0.9500 . ?
C133 C134 1.394(5) . ?
C134 C135 1.373(6) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 H136 0.9800 . ?
C136 H137 0.9800 . ?
C136 H138 0.9800 . ?
C137 H139 0.9800 . ?
C137 H140 0.9800 . ?
C137 H141 0.9800 . ?
C138 H142 0.9800 . ?
C138 H143 0.9800 . ?
C138 H144 0.9800 . ?
C139 C140 1.150(16) . ?
C139 C83 1.533(10) 6 ?
C140 C67 1.545(9) 6 ?
C141 C175 1.498(9) . ?
C141 C170 1.562(13) . ?
C145 C160 1.471(15) . ?
C99 C108 1.3900 . ?
C99 C126 1.3900 . ?
C108 C151 1.3900 . ?
C151 C129 1.3900 . ?
C151 C158 1.543(14) . ?
C129 C154 1.3900 . ?
C129 C156 1.487(15) 2 ?
C154 C126 1.3900 . ?
C156 C129 1.49(2) 2 ?
C157 C104 1.68(2) 2 ?
C158 C158 1.29(2) 2 ?
C159 C159 1.22(3) 2 ?
C159 C102 1.593(19) 2 ?
C162 C164 1.493(17) . ?
C162 C162 1.57(2) 6 ?
C163 C165 1.199(17) . ?
C164 C166 1.248(16) . ?
C164 C165 1.479(15) . ?
C166 C166 1.695(19) 6 ?
C170 C170 1.402(16) 6 ?
C171 C171 1.061(15) 6 ?
C173 C175 1.206(13) . ?
C173 C80 1.431(10) 6 ?
C175 C141 1.498(9) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 C105 106.5(6) . . ?
C6 C1 C105 122.5(6) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C124 159.5(5) . . ?
C3 C2 C124 51.6(7) . . ?
C1 C2 C123 101.6(7) . . ?
C3 C2 C123 128.6(8) . . ?
C124 C2 C123 78.8(7) . . ?
C124 C3 C4 153.2(7) . . ?
C124 C3 C2 76.7(9) . . ?
C4 C3 C2 120.0 . . ?
C124 C3 C128 49.3(6) . . ?
C4 C3 C128 106.4(7) . . ?
C2 C3 C128 123.2(8) . . ?
C124 C3 C108 87.7(7) . . ?
C4 C3 C108 67.4(5) . . ?
C2 C3 C108 149.0(4) . . ?
C128 C3 C108 39.0(5) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C99 111.2(6) . . ?
C3 C4 C99 116.0(6) . . ?
C5 C4 C108 147.3(4) . . ?
C3 C4 C108 71.6(5) . . ?
C99 C4 C108 45.1(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C98 114.6(5) . . ?
C6 C5 C98 112.6(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C155 103.9(6) . . ?
C1 C6 C155 123.1(6) . . ?
O4 P1 C10 113.42(10) . 6 ?
O4 P1 C10 113.43(10) . . ?
C10 P1 C10 113.84(18) 6 . ?
O4 P1 C7 116.37(16) . . ?
C10 P1 C7 99.12(10) 6 . ?
C10 P1 C7 99.12(10) . . ?
O1 P2 C12 112.97(10) . . ?
O1 P2 C12 112.98(10) . 6 ?
C12 P2 C12 114.00(18) . 6 ?
O1 P2 C33 116.82(17) . . ?
C12 P2 C33 99.37(11) . . ?
C12 P2 C33 99.37(11) 6 . ?
O3 P3 C14 112.89(12) . . ?
O3 P3 C25 116.53(14) . . ?
C14 P3 C25 99.22(13) . . ?
O3 P3 C13 113.39(12) . . ?
C14 P3 C13 114.25(14) . . ?
C25 P3 C13 99.13(13) . . ?
O6 P4 C17 115.19(17) . . ?
O6 P4 C41 113.17(10) . 6 ?
C17 P4 C41 99.51(11) . 6 ?
O6 P4 C41 113.17(10) . . ?
C17 P4 C41 99.51(11) . . ?
C41 P4 C41 114.8(2) 6 . ?
O8 P5 C11 115.69(18) . . ?
O8 P5 C109 113.46(10) . 6 ?
C11 P5 C109 99.37(11) . 6 ?
O8 P5 C109 113.46(10) . . ?
C11 P5 C109 99.37(11) . . ?
C109 P5 C109 113.95(19) 6 . ?
O10 P6 C52 113.27(19) . . ?
O10 P6 C49 113.50(18) . . ?
C52 P6 C49 114.4(2) . . ?
O10 P6 C46 115.1(2) . . ?
C52 P6 C46 99.34(17) . . ?
C49 P6 C46 99.65(16) . . ?
C9 O2 C27 119.9(2) . . ?
C96 C7 C96 120.3(3) 6 . ?
C96 C7 P1 119.74(16) 6 . ?
C96 C7 P1 119.74(16) . . ?
C30 C8 C10 121.9(2) . . ?
C30 C8 H8 119.0 . . ?
C10 C8 H8 119.0 . . ?
C26 O5 C19 119.6(2) . . ?
O2 C9 C33 123.3(2) . . ?
O2 C9 C31 117.5(2) . . ?
C33 C9 C31 119.1(3) . . ?
C132 C10 C8 118.3(2) . . ?
C132 C10 P1 117.8(2) . . ?
C8 C10 P1 123.5(2) . . ?
C31 C11 C31 119.9(3) . 6 ?
C31 C11 P5 120.05(16) . . ?
C31 C11 P5 120.05(16) 6 . ?
C27 C12 C22 118.6(3) . . ?
C27 C12 P2 117.4(2) . . ?
C22 C12 P2 123.6(2) . . ?
C19 C13 C15 117.9(2) . . ?
C19 C13 P3 118.4(2) . . ?
C15 C13 P3 123.5(2) . . ?
C24 C14 C16 117.6(3) . . ?
C24 C14 P3 118.1(2) . . ?
C16 C14 P3 124.0(2) . . ?
C23 C15 C13 122.6(2) . . ?
C23 C15 H15 118.7 . . ?
C13 C15 H15 118.7 . . ?
C28 C16 C14 122.9(3) . . ?
C28 C16 H16 118.6 . . ?
C14 C16 H16 118.6 . . ?
C130 C17 C130 120.0(3) . 6 ?
C130 C17 P4 119.84(16) . . ?
C130 C17 P4 119.84(16) 6 . ?
C42 C18 C22 118.0(3) . . ?
C42 C18 C37 120.7(3) . . ?
C22 C18 C37 121.3(3) . . ?
C38 O7 C24 119.4(2) . . ?
O5 C19 C29 114.8(2) . . ?
O5 C19 C13 124.3(2) . . ?
C29 C19 C13 120.9(3) . . ?
C30 C20 C43 110.7(2) . . ?
C30 C20 C44 112.0(2) . . ?
C43 C20 C44 107.4(3) . . ?
C30 C20 C45 107.9(2) . . ?
C43 C20 C45 110.3(2) . . ?
C44 C20 C45 108.5(2) . . ?
C131 C21 C30 122.8(3) . . ?
C131 C21 H21 118.6 . . ?
C30 C21 H21 118.6 . . ?
C18 C22 C12 121.3(3) . . ?
C18 C22 H22 119.4 . . ?
C12 C22 H22 119.4 . . ?
C15 C23 C32 117.3(3) . . ?
C15 C23 C34 121.8(3) . . ?
C32 C23 C34 120.8(3) . . ?
O7 C24 C39 115.0(3) . . ?
O7 C24 C14 124.1(3) . . ?
C39 C24 C14 120.9(3) . . ?
C38 C25 C26 119.6(3) . . ?
C38 C25 P3 120.1(2) . . ?
C26 C25 P3 120.1(2) . . ?
O5 C26 C25 123.2(2) . . ?
O5 C26 C48 116.6(3) . . ?
C25 C26 C48 120.1(3) . . ?
C36 C27 O2 115.0(2) . . ?
C36 C27 C12 120.2(3) . . ?
O2 C27 C12 124.8(3) . . ?
C16 C28 C35 116.8(3) . . ?
C16 C28 C40 122.1(3) . . ?
C35 C28 C40 121.1(3) . . ?
C32 C29 C19 119.5(3) . . ?
C32 C29 H29 120.3 . . ?
C19 C29 H29 120.3 . . ?
C21 C30 C8 116.9(2) . . ?
C21 C30 C20 121.9(2) . . ?
C8 C30 C20 121.2(2) . . ?
O12 C31 C11 123.0(2) . . ?
O12 C31 C9 116.5(3) . . ?
C11 C31 C9 120.4(3) . . ?
C48 O9 C50 119.6(3) . . ?
C29 C32 C23 121.5(3) . . ?
C29 C32 H32 119.3 . . ?
C23 C32 H32 119.3 . . ?
C9 C33 C9 120.8(3) 6 . ?
C9 C33 P2 119.42(17) 6 . ?
C9 C33 P2 119.42(17) . . ?
C47 C34 C53 107.9(3) . . ?
C47 C34 C55 109.4(3) . . ?
C53 C34 C55 109.4(3) . . ?
C47 C34 C23 110.9(3) . . ?
C53 C34 C23 110.5(3) . . ?
C55 C34 C23 108.8(3) . . ?
C39 C35 C28 121.8(3) . . ?
C39 C35 H35 119.1 . . ?
C28 C35 H35 119.1 . . ?
C27 C36 C42 119.9(3) . . ?
C27 C36 H36 120.1 . . ?
C42 C36 H36 120.1 . . ?
C78 C37 C18 111.0(3) . . ?
C78 C37 C54 106.9(3) . . ?
C18 C37 C54 111.2(2) . . ?
C78 C37 C77 110.4(3) . . ?
C18 C37 C77 107.6(3) . . ?
C54 C37 C77 109.8(3) . . ?
O7 C38 C25 122.9(3) . . ?
O7 C38 C66 116.4(3) . . ?
C25 C38 C66 120.6(3) . . ?
C35 C39 C24 119.8(3) . . ?
C35 C39 H39 120.1 . . ?
C24 C39 H39 120.1 . . ?
C65 C40 C58 109.1(3) . . ?
C65 C40 C56 108.2(3) . . ?
C58 C40 C56 109.2(3) . . ?
C65 C40 C28 111.4(3) . . ?
C58 C40 C28 108.9(3) . . ?
C56 C40 C28 110.0(3) . . ?
C133 C41 C51 118.8(3) . . ?
C133 C41 P4 116.9(2) . . ?
C51 C41 P4 124.1(3) . . ?
C18 C42 C36 122.0(3) . . ?
C18 C42 H42 119.0 . . ?
C36 C42 H42 119.0 . . ?
C20 C43 H43 109.5 . . ?
C20 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C20 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C20 C44 H44 109.5 . . ?
C20 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C20 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C66 O11 C70 119.7(3) . . ?
C20 C45 H45 109.5 . . ?
C20 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C20 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C66 C46 C48 119.6(3) . . ?
C66 C46 P6 120.3(2) . . ?
C48 C46 P6 119.7(2) . . ?
C34 C47 H47 109.5 . . ?
C34 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C34 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O9 C48 C26 117.2(3) . . ?
O9 C48 C46 122.6(3) . . ?
C26 C48 C46 120.1(3) . . ?
C50 C49 C59 117.0(3) . . ?
C50 C49 P6 118.0(3) . . ?
C59 C49 P6 124.9(3) . . ?
O9 C50 C57 115.2(3) . . ?
O9 C50 C49 124.4(3) . . ?
C57 C50 C49 120.5(4) . . ?
C61 C51 C41 121.9(4) . . ?
C61 C51 H51 119.1 . . ?
C41 C51 H51 119.1 . . ?
C70 C52 C72 116.9(4) . . ?
C70 C52 P6 118.5(4) . . ?
C72 C52 P6 124.5(3) . . ?
C34 C53 H53 109.5 . . ?
C34 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C34 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C37 C54 H54 109.5 . . ?
C37 C54 H54A 109.5 . . ?
H54 C54 H54A 109.5 . . ?
C37 C54 H54B 109.5 . . ?
H54 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C34 C55 H55 109.5 . . ?
C34 C55 H55A 109.5 . . ?
H55 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
H55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C40 C56 H56 109.5 . . ?
C40 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C79 C57 C50 121.0(4) . . ?
C79 C57 H57 119.5 . . ?
C50 C57 H57 119.5 . . ?
C40 C58 H58 109.5 . . ?
C40 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
C40 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C60 C59 C49 123.6(3) . . ?
C60 C59 H59 118.2 . . ?
C49 C59 H59 118.2 . . ?
C59 C60 C79 116.5(4) . . ?
C59 C60 C62 121.5(4) . . ?
C79 C60 C62 121.9(4) . . ?
C51 C61 C135 116.9(3) . . ?
C51 C61 C63 120.8(4) . . ?
C135 C61 C63 122.3(4) . . ?
C84 C62 C92 109.3(5) . . ?
C84 C62 C60 111.3(4) . . ?
C92 C62 C60 107.1(5) . . ?
C84 C62 C97 109.1(6) . . ?
C92 C62 C97 108.8(5) . . ?
C60 C62 C97 111.3(4) . . ?
C138 C63 C136 110.4(6) . . ?
C138 C63 C61 110.7(4) . . ?
C136 C63 C61 107.5(4) . . ?
C138 C63 C137 109.4(6) . . ?
C136 C63 C137 107.2(5) . . ?
C61 C63 C137 111.5(4) . . ?
C87 C64 C166 125.2(8) . . ?
C87 C64 C86 122.1(8) . . ?
C166 C64 C86 99.3(7) . . ?
C40 C65 H65 109.5 . . ?
C40 C65 H65A 109.5 . . ?
H65 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
H65 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O11 C66 C46 123.0(3) . . ?
O11 C66 C38 117.3(3) . . ?
C46 C66 C38 119.7(3) . . ?
C95 C67 C140 123.8(9) . . ?
C95 C67 C171 125.2(9) . . ?
C140 C67 C171 96.3(7) . . ?
C82 C68 C171 126.4(7) . . ?
C82 C68 C93 96.7(6) . . ?
C171 C68 C93 121.2(7) . . ?
O11 C70 C75 113.9(3) . . ?
O11 C70 C52 124.7(4) . . ?
C75 C70 C52 121.4(4) . . ?
C75 C71 C73 121.6(4) . . ?
C75 C71 H71 119.2 . . ?
C73 C71 H71 119.2 . . ?
C73 C72 C52 123.0(4) . . ?
C73 C72 H72 118.5 . . ?
C52 C72 H72 118.5 . . ?
C72 C73 C71 117.3(5) . . ?
C72 C73 C74 121.0(4) . . ?
C71 C73 C74 121.8(4) . . ?
C122 C74 C73 111.4(4) . . ?
C122 C74 C76 108.9(6) . . ?
C73 C74 C76 105.6(6) . . ?
C122 C74 C119 110.4(7) . . ?
C73 C74 C119 113.6(4) . . ?
C76 C74 C119 106.7(5) . . ?
C70 C75 C71 119.9(4) . . ?
C70 C75 H75 120.1 . . ?
C71 C75 H75 120.1 . . ?
C74 C76 H76 109.5 . . ?
C74 C76 H76A 109.5 . . ?
H76 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C37 C77 H77 109.5 . . ?
C37 C77 H77A 109.5 . . ?
H77 C77 H77A 109.5 . . ?
C37 C77 H77B 109.5 . . ?
H77 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C37 C78 H78 109.5 . . ?
C37 C78 H78A 109.5 . . ?
H78 C78 H78A 109.5 . . ?
C37 C78 H78B 109.5 . . ?
H78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C57 C79 C60 121.3(4) . . ?
C57 C79 H79 119.3 . . ?
C60 C79 H79 119.3 . . ?
C91 C80 C173 120.0(9) . . ?
C91 C80 C87 119.3(7) . . ?
C173 C80 C87 105.6(10) . . ?
C145 C81 C82 105.4(9) . . ?
C145 C81 C170 127.9(11) . . ?
C82 C81 C170 114.4(10) . . ?
C68 C82 C81 118.3(8) . . ?
C68 C82 C82 109.9(4) . 6 ?
C81 C82 C82 119.5(6) . 6 ?
C89 C83 C162 111.3(7) . . ?
C89 C83 C139 130.2(9) . . ?
C162 C83 C139 104.4(9) . . ?
C62 C84 H84 109.5 . . ?
C62 C84 H84A 109.5 . . ?
H84 C84 H84A 109.5 . . ?
C62 C84 H84B 109.5 . . ?
H84 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C142 C86 C64 124.7(12) . . ?
C142 C86 C165 107.3(12) . . ?
C64 C86 C165 115.5(10) . . ?
C87 C87 C64 124.5(5) 6 . ?
C87 C87 C80 111.6(5) 6 . ?
C64 C87 C80 114.2(8) . . ?
C160 C88 C141 131.5(11) . . ?
C160 C88 C91 108.7(9) . . ?
C141 C88 C91 105.5(9) . . ?
C163 C89 C83 122.1(10) . . ?
C163 C89 C95 120.0(12) . . ?
C83 C89 C95 103.9(8) . . ?
C80 C91 C142 120.1(11) . . ?
C80 C91 C88 124.2(10) . . ?
C142 C91 C88 107.8(10) . . ?
C62 C92 H92 109.5 . . ?
C62 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C62 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C143 C93 C145 134.9(16) . . ?
C143 C93 C68 113.2(14) . . ?
C145 C93 C68 104.1(8) . . ?
C67 C95 C143 118.3(16) . . ?
C67 C95 C89 124.3(11) . . ?
C143 C95 C89 105.9(11) . . ?
O13 C96 C7 122.8(2) . . ?
O13 C96 C130 117.4(2) . . ?
C7 C96 C130 119.7(2) . . ?
C62 C97 H97 109.5 . . ?
C62 C97 H97A 109.5 . . ?
H97 C97 H97A 109.5 . . ?
C62 C97 H97B 109.5 . . ?
H97 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C127 C100 C105 110.1(13) 2 . ?
C127 C100 C153 104.4(14) 2 2 ?
C105 C100 C153 126.5(13) . 2 ?
C127 C100 C123 26.9(11) 2 . ?
C105 C100 C123 85.0(11) . . ?
C153 C100 C123 129.3(14) 2 . ?
C103 C98 C101 120.0 . . ?
C103 C98 C5 101.3(6) . . ?
C101 C98 C5 123.7(6) . . ?
C98 C103 C102 120.0 . . ?
C98 C103 C155 114.0(8) . . ?
C102 C103 C155 111.9(8) . . ?
C103 C102 C104 120.0 . . ?
C103 C102 C159 122.4(8) . 2 ?
C104 C102 C159 103.3(8) . 2 ?
C153 C104 C102 120.0 . . ?
C153 C104 C157 121.7(9) . 2 ?
C102 C104 C157 107.5(9) . 2 ?
C104 C153 C101 120.0 . . ?
C104 C153 C100 85.9(9) . 2 ?
C101 C153 C100 143.3(9) . 2 ?
C153 C101 C98 120.0 . . ?
C153 C101 C126 101.1(7) . . ?
C98 C101 C126 126.5(7) . . ?
C100 C105 C157 103.1(12) . . ?
C100 C105 C1 138.6(10) . . ?
C157 C105 C1 105.0(8) . . ?
C155 C107 C157 129.4(16) . . ?
C155 C107 C159 116.9(12) . . ?
C157 C107 C159 104.0(12) . . ?
C116 C109 C110 118.1(3) . . ?
C116 C109 P5 117.8(2) . . ?
C110 C109 P5 123.9(2) . . ?
C111 C110 C109 121.7(3) . . ?
C111 C110 H110 119.1 . . ?
C109 C110 H110 119.1 . . ?
C118 C111 C110 117.6(3) . . ?
C118 C111 C112 121.6(3) . . ?
C110 C111 C112 120.9(3) . . ?
C113 C112 C115 108.9(4) . . ?
C113 C112 C114 107.1(4) . . ?
C115 C112 C114 109.3(5) . . ?
C113 C112 C111 109.3(3) . . ?
C115 C112 C111 112.2(3) . . ?
C114 C112 C111 109.9(3) . . ?
C112 C113 H113 109.5 . . ?
C112 C113 H114 109.5 . . ?
H113 C113 H114 109.5 . . ?
C112 C113 H115 109.5 . . ?
H113 C113 H115 109.5 . . ?
H114 C113 H115 109.5 . . ?
C112 C114 H116 109.5 . . ?
C112 C114 H117 109.5 . . ?
H116 C114 H117 109.5 . . ?
C112 C114 H118 109.5 . . ?
H116 C114 H118 109.5 . . ?
H117 C114 H118 109.5 . . ?
C112 C115 H119 109.5 . . ?
C112 C115 H120 109.5 . . ?
H119 C115 H120 109.5 . . ?
C112 C115 H121 109.5 . . ?
H119 C115 H121 109.5 . . ?
H120 C115 H121 109.5 . . ?
C31 O12 C116 119.6(2) . 6 ?
C117 C116 C109 120.8(3) . . ?
C117 C116 O12 114.2(3) . 6 ?
C109 C116 O12 124.9(3) . 6 ?
C118 C117 C116 119.6(3) . . ?
C118 C117 H122 120.2 . . ?
C116 C117 H122 120.2 . . ?
C117 C118 C111 122.1(3) . . ?
C117 C118 H123 118.9 . . ?
C111 C118 H123 118.9 . . ?
C74 C119 H124 109.5 . . ?
C74 C119 H125 109.5 . . ?
H124 C119 H125 109.5 . . ?
C74 C119 H126 109.5 . . ?
H124 C119 H126 109.5 . . ?
H125 C119 H126 109.5 . . ?
C121 C120 C163 117.1(11) . . ?
C121 C120 C143 121.6(12) . . ?
C163 C120 C143 108.6(10) . . ?
C120 C121 C160 120.2(10) . . ?
C120 C121 C142 121.3(11) . . ?
C160 C121 C142 106.9(9) . . ?
C74 C122 H127 109.5 . . ?
C74 C122 H128 109.5 . . ?
H127 C122 H128 109.5 . . ?
C74 C122 H129 109.5 . . ?
H127 C122 H129 109.5 . . ?
H128 C122 H129 109.5 . . ?
C127 C123 C156 106(2) 2 . ?
C127 C123 C2 132.8(14) 2 . ?
C156 C123 C2 84.2(9) . . ?
C127 C123 C100 39.1(12) 2 . ?
C156 C123 C100 136.9(11) . . ?
C2 C123 C100 104.2(10) . . ?
C128 C124 C156 115.4(14) . . ?
C128 C124 C3 75.6(11) . . ?
C156 C124 C3 145.1(12) . . ?
C128 C124 C2 124.4(12) . . ?
C156 C124 C2 101.7(11) . . ?
C3 C124 C2 51.7(5) . . ?
C123 C127 C100 114(2) 2 2 ?
C123 C127 C154 120.2(18) 2 . ?
C100 C127 C154 123.0(13) 2 . ?
C108 C128 C124 139.6(14) . . ?
C108 C128 C3 86.3(10) . . ?
C124 C128 C3 55.1(10) . . ?
C108 C128 C158 102.1(9) . . ?
C124 C128 C158 102.9(12) . . ?
C3 C128 C158 142.9(10) . . ?
C108 C128 C151 50.5(5) . . ?
C124 C128 C151 146.8(12) . . ?
C3 C128 C151 129.3(7) . . ?
C158 C128 C151 52.1(6) . . ?
C96 O13 C132 119.4(2) . . ?
C130 O14 C133 118.4(2) . . ?
O14 C130 C17 123.1(2) . . ?
O14 C130 C96 116.8(2) . . ?
C17 C130 C96 120.1(3) . . ?
C132 C131 C21 119.2(3) . . ?
C132 C131 H131 120.4 . . ?
C21 C131 H131 120.4 . . ?
C131 C132 O13 115.0(2) . . ?
C131 C132 C10 120.8(2) . . ?
O13 C132 C10 124.2(2) . . ?
C41 C133 C134 120.5(3) . . ?
C41 C133 O14 125.7(3) . . ?
C134 C133 O14 113.8(3) . . ?
C135 C134 C133 119.2(4) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C61 122.7(4) . . ?
C134 C135 H135 118.6 . . ?
C61 C135 H135 118.6 . . ?
C63 C136 H136 109.5 . . ?
C63 C136 H137 109.5 . . ?
H136 C136 H137 109.5 . . ?
C63 C136 H138 109.5 . . ?
H136 C136 H138 109.5 . . ?
H137 C136 H138 109.5 . . ?
C63 C137 H139 109.5 . . ?
C63 C137 H140 109.5 . . ?
H139 C137 H140 109.5 . . ?
C63 C137 H141 109.5 . . ?
H139 C137 H141 109.5 . . ?
H140 C137 H141 109.5 . . ?
C63 C138 H142 109.5 . . ?
C63 C138 H143 109.5 . . ?
H142 C138 H143 109.5 . . ?
C63 C138 H144 109.5 . . ?
H142 C138 H144 109.5 . . ?
H143 C138 H144 109.5 . . ?
C140 C139 C83 117.6(6) . 6 ?
C140 C139 C83 117.6(6) . . ?
C83 C139 C83 112.6(12) 6 . ?
C139 C140 C67 119.5(5) . . ?
C139 C140 C67 119.5(5) . 6 ?
C67 C140 C67 111.4(9) . 6 ?
C88 C141 C175 129.8(9) . . ?
C88 C141 C170 114.5(8) . . ?
C175 C141 C170 101.4(9) . . ?
C86 C142 C91 119.1(13) . . ?
C86 C142 C121 124.8(13) . . ?
C91 C142 C121 104.2(10) . . ?
C93 C143 C95 132.8(18) . . ?
C93 C143 C120 112.2(13) . . ?
C95 C143 C120 103.0(15) . . ?
C81 C145 C93 115.1(11) . . ?
C81 C145 C160 119.2(10) . . ?
C93 C145 C160 111.3(10) . . ?
C108 C99 C126 120.0 . . ?
C108 C99 C4 85.0(7) . . ?
C126 C99 C4 139.8(6) . . ?
C128 C108 C99 144.2(9) . . ?
C128 C108 C151 84.8(10) . . ?
C99 C108 C151 120.0 . . ?
C128 C108 C4 95.7(9) . . ?
C99 C108 C4 49.8(5) . . ?
C151 C108 C4 151.1(3) . . ?
C128 C108 C3 54.6(7) . . ?
C99 C108 C3 90.4(5) . . ?
C151 C108 C3 131.2(5) . . ?
C4 C108 C3 41.1(2) . . ?
C129 C151 C108 120.0 . . ?
C129 C151 C158 122.7(7) . . ?
C108 C151 C158 105.6(8) . . ?
C129 C151 C128 153.7(5) . . ?
C108 C151 C128 44.7(6) . . ?
C158 C151 C128 61.4(7) . . ?
C154 C129 C151 120.0 . . ?
C154 C129 C156 102.1(9) . 2 ?
C151 C129 C156 127.6(9) . 2 ?
C129 C154 C126 120.0 . . ?
C129 C154 C127 106.8(8) . . ?
C126 C154 C127 120.4(7) . . ?
C154 C126 C99 120.0 . . ?
C154 C126 C101 126.6(6) . . ?
C99 C126 C101 101.1(7) . . ?
C107 C155 C103 130.6(12) . . ?
C107 C155 C6 109.1(11) . . ?
C103 C155 C6 108.0(9) . . ?
C124 C156 C129 146.8(13) . 2 ?
C124 C156 C123 93.5(12) . . ?
C129 C156 C123 103.8(11) 2 . ?
C107 C157 C105 130.1(13) . . ?
C107 C157 C104 113.9(12) . 2 ?
C105 C157 C104 99.7(9) . 2 ?
C158 C158 C151 93.7(14) 2 . ?
C158 C158 C128 152.6(9) 2 . ?
C151 C158 C128 66.5(7) . . ?
C159 C159 C102 117.8(18) 2 2 ?
C159 C159 C107 120(2) 2 . ?
C102 C159 C107 110.8(13) 2 . ?
C88 C160 C121 112.2(8) . . ?
C88 C160 C145 115.7(12) . . ?
C121 C160 C145 119.7(8) . . ?
C83 C162 C164 122.6(10) . . ?
C83 C162 C162 109.3(6) . 6 ?
C164 C162 C162 114.5(8) . 6 ?
C165 C163 C89 131.8(13) . . ?
C165 C163 C120 112.3(11) . . ?
C89 C163 C120 102.0(13) . . ?
C166 C164 C165 112.0(13) . . ?
C166 C164 C162 128.7(15) . . ?
C165 C164 C162 111.5(12) . . ?
C163 C165 C164 120.2(14) . . ?
C163 C165 C86 137.1(13) . . ?
C164 C165 C86 94.2(10) . . ?
C164 C166 C64 118.5(10) . . ?
C164 C166 C166 116.6(9) . 6 ?
C64 C166 C166 110.1(5) . 6 ?
C170 C170 C81 126.1(6) 6 . ?
C170 C170 C141 111.1(4) 6 . ?
C81 C170 C141 110.8(8) . . ?
C171 C171 C68 123.4(5) 6 . ?
C171 C171 C67 117.9(4) 6 . ?
C68 C171 C67 108.1(6) . . ?
C175 C173 C80 121.9(6) . . ?
C175 C173 C80 121.9(6) . 6 ?
C80 C173 C80 105.5(12) . 6 ?
C173 C175 C141 117.8(6) . 6 ?
C173 C175 C141 117.8(6) . . ?
C141 C175 C141 115.1(12) 6 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C105 C1 C2 C3 -144.8(5) . . . . ?
C6 C1 C2 C124 60(2) . . . . ?
C105 C1 C2 C124 -85(2) . . . . ?
C6 C1 C2 C123 148.7(6) . . . . ?
C105 C1 C2 C123 3.9(6) . . . . ?
C1 C2 C3 C124 157.3(6) . . . . ?
C123 C2 C3 C124 18.0(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C124 C2 C3 C4 -157.3(6) . . . . ?
C123 C2 C3 C4 -139.3(6) . . . . ?
C1 C2 C3 C128 140.2(6) . . . . ?
C124 C2 C3 C128 -17.0(6) . . . . ?
C123 C2 C3 C128 1.0(8) . . . . ?
C1 C2 C3 C108 95.7(9) . . . . ?
C124 C2 C3 C108 -61.6(10) . . . . ?
C123 C2 C3 C108 -43.6(12) . . . . ?
C124 C3 C4 C5 -123.5(17) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C128 C3 C4 C5 -146.1(6) . . . . ?
C108 C3 C4 C5 -146.3(4) . . . . ?
C124 C3 C4 C99 14.7(17) . . . . ?
C2 C3 C4 C99 138.2(5) . . . . ?
C128 C3 C4 C99 -7.9(7) . . . . ?
C108 C3 C4 C99 -8.1(4) . . . . ?
C124 C3 C4 C108 22.8(16) . . . . ?
C2 C3 C4 C108 146.3(4) . . . . ?
C128 C3 C4 C108 0.2(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C99 C4 C5 C6 -140.0(5) . . . . ?
C108 C4 C5 C6 -102.9(9) . . . . ?
C3 C4 C5 C98 138.8(5) . . . . ?
C99 C4 C5 C98 -1.2(6) . . . . ?
C108 C4 C5 C98 35.9(10) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C98 C5 C6 C1 -139.6(4) . . . . ?
C4 C5 C6 C155 142.4(5) . . . . ?
C98 C5 C6 C155 2.8(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C105 C1 C6 C5 139.1(6) . . . . ?
C2 C1 C6 C155 -135.0(6) . . . . ?
C105 C1 C6 C155 4.1(8) . . . . ?
O4 P1 C7 C96 -92.9(2) . . . 6 ?
C10 P1 C7 C96 29.1(3) 6 . . 6 ?
C10 P1 C7 C96 145.2(2) . . . 6 ?
O4 P1 C7 C96 92.9(2) . . . . ?
C10 P1 C7 C96 -145.2(2) 6 . . . ?
C10 P1 C7 C96 -29.1(3) . . . . ?
C27 O2 C9 C33 32.9(4) . . . . ?
C27 O2 C9 C31 -144.1(3) . . . . ?
C30 C8 C10 C132 -2.6(4) . . . . ?
C30 C8 C10 P1 -175.8(2) . . . . ?
O4 P1 C10 C132 -92.3(2) . . . . ?
C10 P1 C10 C132 136.05(17) 6 . . . ?
C7 P1 C10 C132 31.8(2) . . . . ?
O4 P1 C10 C8 80.9(3) . . . . ?
C10 P1 C10 C8 -50.8(3) 6 . . . ?
C7 P1 C10 C8 -155.0(2) . . . . ?
O8 P5 C11 C31 -91.1(3) . . . . ?
C109 P5 C11 C31 30.7(3) 6 . . . ?
C109 P5 C11 C31 147.1(3) . . . . ?
O8 P5 C11 C31 91.1(3) . . . 6 ?
C109 P5 C11 C31 -147.1(3) 6 . . 6 ?
C109 P5 C11 C31 -30.7(3) . . . 6 ?
O1 P2 C12 C27 -92.6(2) . . . . ?
C12 P2 C12 C27 136.67(18) 6 . . . ?
C33 P2 C12 C27 32.0(2) . . . . ?
O1 P2 C12 C22 79.7(3) . . . . ?
C12 P2 C12 C22 -51.1(3) 6 . . . ?
C33 P2 C12 C22 -155.8(2) . . . . ?
O3 P3 C13 C19 -93.5(2) . . . . ?
C14 P3 C13 C19 135.2(2) . . . . ?
C25 P3 C13 C19 30.7(2) . . . . ?
O3 P3 C13 C15 80.8(3) . . . . ?
C14 P3 C13 C15 -50.5(3) . . . . ?
C25 P3 C13 C15 -155.0(2) . . . . ?
O3 P3 C14 C24 92.4(2) . . . . ?
C25 P3 C14 C24 -31.6(3) . . . . ?
C13 P3 C14 C24 -136.0(2) . . . . ?
O3 P3 C14 C16 -81.2(3) . . . . ?
C25 P3 C14 C16 154.8(2) . . . . ?
C13 P3 C14 C16 50.3(3) . . . . ?
C19 C13 C15 C23 -1.2(4) . . . . ?
P3 C13 C15 C23 -175.5(2) . . . . ?
C24 C14 C16 C28 1.6(4) . . . . ?
P3 C14 C16 C28 175.2(2) . . . . ?
O6 P4 C17 C130 -93.0(3) . . . . ?
C41 P4 C17 C130 145.7(3) 6 . . . ?
C41 P4 C17 C130 28.3(3) . . . . ?
O6 P4 C17 C130 93.0(3) . . . 6 ?
C41 P4 C17 C130 -28.3(3) 6 . . 6 ?
C41 P4 C17 C130 -145.7(3) . . . 6 ?
C26 O5 C19 C29 153.2(3) . . . . ?
C26 O5 C19 C13 -29.0(4) . . . . ?
C15 C13 C19 O5 178.6(3) . . . . ?
P3 C13 C19 O5 -6.7(4) . . . . ?
C15 C13 C19 C29 -3.7(4) . . . . ?
P3 C13 C19 C29 171.0(2) . . . . ?
C42 C18 C22 C12 4.2(4) . . . . ?
C37 C18 C22 C12 -176.5(3) . . . . ?
C27 C12 C22 C18 -2.2(4) . . . . ?
P2 C12 C22 C18 -174.4(2) . . . . ?
C13 C15 C23 C32 4.7(4) . . . . ?
C13 C15 C23 C34 -177.3(3) . . . . ?
C38 O7 C24 C39 -152.3(3) . . . . ?
C38 O7 C24 C14 29.9(5) . . . . ?
C16 C14 C24 O7 -179.1(3) . . . . ?
P3 C14 C24 O7 6.9(4) . . . . ?
C16 C14 C24 C39 3.3(4) . . . . ?
P3 C14 C24 C39 -170.8(2) . . . . ?
O3 P3 C25 C38 -92.1(3) . . . . ?
C14 P3 C25 C38 29.3(3) . . . . ?
C13 P3 C25 C38 145.9(3) . . . . ?
O3 P3 C25 C26 93.3(3) . . . . ?
C14 P3 C25 C26 -145.2(3) . . . . ?
C13 P3 C25 C26 -28.7(3) . . . . ?
C19 O5 C26 C25 31.8(5) . . . . ?
C19 O5 C26 C48 -143.8(3) . . . . ?
C38 C25 C26 O5 -173.3(3) . . . . ?
P3 C25 C26 O5 1.3(5) . . . . ?
C38 C25 C26 C48 2.2(5) . . . . ?
P3 C25 C26 C48 176.8(3) . . . . ?
C9 O2 C27 C36 151.8(3) . . . . ?
C9 O2 C27 C12 -28.3(4) . . . . ?
C22 C12 C27 C36 -1.4(4) . . . . ?
P2 C12 C27 C36 171.3(2) . . . . ?
C22 C12 C27 O2 178.7(3) . . . . ?
P2 C12 C27 O2 -8.7(4) . . . . ?
C14 C16 C28 C35 -4.9(4) . . . . ?
C14 C16 C28 C40 178.1(3) . . . . ?
O5 C19 C29 C32 -177.4(3) . . . . ?
C13 C19 C29 C32 4.8(4) . . . . ?
C131 C21 C30 C8 -1.7(4) . . . . ?
C131 C21 C30 C20 179.5(3) . . . . ?
C10 C8 C30 C21 3.8(4) . . . . ?
C10 C8 C30 C20 -177.4(2) . . . . ?
C43 C20 C30 C21 -31.2(4) . . . . ?
C44 C20 C30 C21 -151.1(3) . . . . ?
C45 C20 C30 C21 89.6(3) . . . . ?
C43 C20 C30 C8 150.1(3) . . . . ?
C44 C20 C30 C8 30.2(4) . . . . ?
C45 C20 C30 C8 -89.1(3) . . . . ?
C31 C11 C31 O12 172.5(2) 6 . . . ?
P5 C11 C31 O12 -5.3(4) . . . . ?
C31 C11 C31 C9 -3.6(5) 6 . . . ?
P5 C11 C31 C9 178.6(2) . . . . ?
O2 C9 C31 O12 0.9(4) . . . . ?
C33 C9 C31 O12 -176.3(3) . . . . ?
O2 C9 C31 C11 177.2(3) . . . . ?
C33 C9 C31 C11 0.1(4) . . . . ?
C19 C29 C32 C23 -1.1(5) . . . . ?
C15 C23 C32 C29 -3.5(4) . . . . ?
C34 C23 C32 C29 178.4(3) . . . . ?
O2 C9 C33 C9 -173.5(2) . . . 6 ?
C31 C9 C33 C9 3.5(5) . . . 6 ?
O2 C9 C33 P2 -0.1(4) . . . . ?
C31 C9 C33 P2 176.9(2) . . . . ?
O1 P2 C33 C9 -93.2(3) . . . 6 ?
C12 P2 C33 C9 145.0(3) . . . 6 ?
C12 P2 C33 C9 28.5(3) 6 . . 6 ?
O1 P2 C33 C9 93.2(3) . . . . ?
C12 P2 C33 C9 -28.5(3) . . . . ?
C12 P2 C33 C9 -145.0(3) 6 . . . ?
C15 C23 C34 C47 29.1(4) . . . . ?
C32 C23 C34 C47 -152.9(3) . . . . ?
C15 C23 C34 C53 148.7(3) . . . . ?
C32 C23 C34 C53 -33.3(4) . . . . ?
C15 C23 C34 C55 -91.2(3) . . . . ?
C32 C23 C34 C55 86.7(3) . . . . ?
C16 C28 C35 C39 3.7(4) . . . . ?
C40 C28 C35 C39 -179.3(3) . . . . ?
O2 C27 C36 C42 -177.2(3) . . . . ?
C12 C27 C36 C42 2.9(4) . . . . ?
C42 C18 C37 C78 -35.0(4) . . . . ?
C22 C18 C37 C78 145.7(3) . . . . ?
C42 C18 C37 C54 -153.9(3) . . . . ?
C22 C18 C37 C54 26.8(4) . . . . ?
C42 C18 C37 C77 85.9(4) . . . . ?
C22 C18 C37 C77 -93.4(3) . . . . ?
C24 O7 C38 C25 -33.1(5) . . . . ?
C24 O7 C38 C66 142.3(3) . . . . ?
C26 C25 C38 O7 173.6(3) . . . . ?
P3 C25 C38 O7 -1.0(5) . . . . ?
C26 C25 C38 C66 -1.6(6) . . . . ?
P3 C25 C38 C66 -176.2(3) . . . . ?
C28 C35 C39 C24 0.9(5) . . . . ?
O7 C24 C39 C35 177.6(3) . . . . ?
C14 C24 C39 C35 -4.5(5) . . . . ?
C16 C28 C40 C65 -29.0(4) . . . . ?
C35 C28 C40 C65 154.1(3) . . . . ?
C16 C28 C40 C58 91.4(3) . . . . ?
C35 C28 C40 C58 -85.5(3) . . . . ?
C16 C28 C40 C56 -149.0(3) . . . . ?
C35 C28 C40 C56 34.1(4) . . . . ?
O6 P4 C41 C133 92.5(3) . . . . ?
C17 P4 C41 C133 -30.3(3) . . . . ?
C41 P4 C41 C133 -135.4(2) 6 . . . ?
O6 P4 C41 C51 -82.4(3) . . . . ?
C17 P4 C41 C51 154.9(3) . . . . ?
C41 P4 C41 C51 49.7(3) 6 . . . ?
C22 C18 C42 C36 -2.7(5) . . . . ?
C37 C18 C42 C36 177.9(3) . . . . ?
C27 C36 C42 C18 -0.8(5) . . . . ?
O10 P6 C46 C66 93.8(4) . . . . ?
C52 P6 C46 C66 -27.5(4) . . . . ?
C49 P6 C46 C66 -144.5(4) . . . . ?
O10 P6 C46 C48 -93.0(4) . . . . ?
C52 P6 C46 C48 145.7(4) . . . . ?
C49 P6 C46 C48 28.7(4) . . . . ?
C50 O9 C48 C26 144.3(4) . . . . ?
C50 O9 C48 C46 -33.4(6) . . . . ?
O5 C26 C48 O9 -0.6(5) . . . . ?
C25 C26 C48 O9 -176.4(3) . . . . ?
O5 C26 C48 C46 177.1(4) . . . . ?
C25 C26 C48 C46 1.4(6) . . . . ?
C66 C46 C48 O9 172.1(4) . . . . ?
P6 C46 C48 O9 -1.2(6) . . . . ?
C66 C46 C48 C26 -5.5(7) . . . . ?
P6 C46 C48 C26 -178.8(3) . . . . ?
O10 P6 C49 C50 93.3(3) . . . . ?
C52 P6 C49 C50 -134.5(3) . . . . ?
C46 P6 C49 C50 -29.6(4) . . . . ?
O10 P6 C49 C59 -82.6(4) . . . . ?
C52 P6 C49 C59 49.6(4) . . . . ?
C46 P6 C49 C59 154.5(4) . . . . ?
C48 O9 C50 C57 -149.6(4) . . . . ?
C48 O9 C50 C49 32.2(6) . . . . ?
C59 C49 C50 O9 -179.9(4) . . . . ?
P6 C49 C50 O9 3.9(6) . . . . ?
C59 C49 C50 C57 2.0(6) . . . . ?
P6 C49 C50 C57 -174.2(4) . . . . ?
C133 C41 C51 C61 0.5(5) . . . . ?
P4 C41 C51 C61 175.3(3) . . . . ?
O10 P6 C52 C70 -94.1(4) . . . . ?
C49 P6 C52 C70 133.6(4) . . . . ?
C46 P6 C52 C70 28.5(4) . . . . ?
O10 P6 C52 C72 82.0(5) . . . . ?
C49 P6 C52 C72 -50.2(5) . . . . ?
C46 P6 C52 C72 -155.3(4) . . . . ?
O9 C50 C57 C79 179.3(4) . . . . ?
C49 C50 C57 C79 -2.4(7) . . . . ?
C50 C49 C59 C60 0.4(7) . . . . ?
P6 C49 C59 C60 176.3(4) . . . . ?
C49 C59 C60 C79 -2.2(7) . . . . ?
C49 C59 C60 C62 179.2(5) . . . . ?
C41 C51 C61 C135 -2.3(5) . . . . ?
C41 C51 C61 C63 179.4(4) . . . . ?
C59 C60 C62 C84 -31.9(7) . . . . ?
C79 C60 C62 C84 149.6(5) . . . . ?
C59 C60 C62 C92 87.5(6) . . . . ?
C79 C60 C62 C92 -91.0(6) . . . . ?
C59 C60 C62 C97 -153.8(6) . . . . ?
C79 C60 C62 C97 27.7(8) . . . . ?
C51 C61 C63 C138 -155.1(6) . . . . ?
C135 C61 C63 C138 26.6(8) . . . . ?
C51 C61 C63 C136 84.2(6) . . . . ?
C135 C61 C63 C136 -94.1(5) . . . . ?
C51 C61 C63 C137 -33.1(6) . . . . ?
C135 C61 C63 C137 148.7(5) . . . . ?
C70 O11 C66 C46 31.3(7) . . . . ?
C70 O11 C66 C38 -146.7(4) . . . . ?
C48 C46 C66 O11 -171.8(4) . . . . ?
P6 C46 C66 O11 1.4(7) . . . . ?
C48 C46 C66 C38 6.2(7) . . . . ?
P6 C46 C66 C38 179.4(3) . . . . ?
O7 C38 C66 O11 -0.1(6) . . . . ?
C25 C38 C66 O11 175.5(4) . . . . ?
O7 C38 C66 C46 -178.1(4) . . . . ?
C25 C38 C66 C46 -2.6(6) . . . . ?
C66 O11 C70 C75 151.3(5) . . . . ?
C66 O11 C70 C52 -29.9(7) . . . . ?
C72 C52 C70 O11 179.1(5) . . . . ?
P6 C52 C70 O11 -4.4(7) . . . . ?
C72 C52 C70 C75 -2.2(8) . . . . ?
P6 C52 C70 C75 174.3(5) . . . . ?
C70 C52 C72 C73 0.9(8) . . . . ?
P6 C52 C72 C73 -175.4(5) . . . . ?
C52 C72 C73 C71 0.7(9) . . . . ?
C52 C72 C73 C74 -178.8(5) . . . . ?
C75 C71 C73 C72 -1.0(10) . . . . ?
C75 C71 C73 C74 178.4(6) . . . . ?
C72 C73 C74 C122 38.9(9) . . . . ?
C71 C73 C74 C122 -140.6(7) . . . . ?
C72 C73 C74 C76 -79.2(7) . . . . ?
C71 C73 C74 C76 101.3(7) . . . . ?
C72 C73 C74 C119 164.2(6) . . . . ?
C71 C73 C74 C119 -15.2(9) . . . . ?
O11 C70 C75 C71 -179.3(6) . . . . ?
C52 C70 C75 C71 1.9(10) . . . . ?
C73 C71 C75 C70 -0.2(10) . . . . ?
C50 C57 C79 C60 0.3(8) . . . . ?
C59 C60 C79 C57 1.9(7) . . . . ?
C62 C60 C79 C57 -179.6(5) . . . . ?
C171 C68 C82 C81 136.4(7) . . . . ?
C93 C68 C82 C81 -0.9(6) . . . . ?
C171 C68 C82 C82 -5.7(6) . . . 6 ?
C93 C68 C82 C82 -143.0(3) . . . 6 ?
C145 C81 C82 C68 4.6(9) . . . . ?
C170 C81 C82 C68 -140.8(7) . . . . ?
C145 C81 C82 C82 143.1(6) . . . 6 ?
C170 C81 C82 C82 -2.4(9) . . . 6 ?
C87 C64 C86 C142 1.7(12) . . . . ?
C166 C64 C86 C142 144.2(9) . . . . ?
C87 C64 C86 C165 -135.2(7) . . . . ?
C166 C64 C86 C165 7.3(7) . . . . ?
C166 C64 C87 C87 5.5(7) . . . 6 ?
C86 C64 C87 C87 138.1(6) . . . 6 ?
C166 C64 C87 C80 -137.4(7) . . . . ?
C86 C64 C87 C80 -4.8(8) . . . . ?
C91 C80 C87 C87 -140.4(6) . . . 6 ?
C173 C80 C87 C87 -1.5(5) . . . 6 ?
C91 C80 C87 C64 7.3(9) . . . . ?
C173 C80 C87 C64 146.2(6) . . . . ?
C162 C83 C89 C163 -1.8(10) . . . . ?
C139 C83 C89 C163 131.0(10) . . . . ?
C162 C83 C89 C95 -141.6(6) . . . . ?
C139 C83 C89 C95 -8.9(10) . . . . ?
C173 C80 C91 C142 -139.4(9) . . . . ?
C87 C80 C91 C142 -6.4(11) . . . . ?
C173 C80 C91 C88 6.0(12) . . . . ?
C87 C80 C91 C88 138.9(7) . . . . ?
C160 C88 C91 C80 -145.5(9) . . . . ?
C141 C88 C91 C80 -0.3(11) . . . . ?
C160 C88 C91 C142 3.4(11) . . . . ?
C141 C88 C91 C142 148.6(8) . . . . ?
C82 C68 C93 C143 151.4(9) . . . . ?
C171 C68 C93 C143 11.1(11) . . . . ?
C82 C68 C93 C145 -2.6(6) . . . . ?
C171 C68 C93 C145 -143.0(6) . . . . ?
C140 C67 C95 C143 -134.5(10) . . . . ?
C171 C67 C95 C143 -5.1(12) . . . . ?
C140 C67 C95 C89 3.6(11) . . . . ?
C171 C67 C95 C89 132.9(9) . . . . ?
C163 C89 C95 C67 -137.5(10) . . . . ?
C83 C89 C95 C67 3.4(10) . . . . ?
C163 C89 C95 C143 4.8(11) . . . . ?
C83 C89 C95 C143 145.7(7) . . . . ?
C96 C7 C96 O13 -174.31(19) 6 . . . ?
P1 C7 C96 O13 -0.1(4) . . . . ?
C96 C7 C96 C130 2.2(5) 6 . . . ?
P1 C7 C96 C130 176.4(2) . . . . ?
C4 C5 C98 C103 -145.7(4) . . . . ?
C6 C5 C98 C103 -3.9(5) . . . . ?
C4 C5 C98 C101 -7.4(6) . . . . ?
C6 C5 C98 C101 134.4(5) . . . . ?
C101 C98 C103 C102 0.0 . . . . ?
C5 C98 C103 C102 140.3(4) . . . . ?
C101 C98 C103 C155 -136.9(6) . . . . ?
C5 C98 C103 C155 3.4(7) . . . . ?
C98 C103 C102 C104 0.0 . . . . ?
C155 C103 C102 C104 137.7(6) . . . . ?
C98 C103 C102 C159 -132.9(6) . . . 2 ?
C155 C103 C102 C159 4.8(8) . . . 2 ?
C103 C102 C104 C153 0.0 . . . . ?
C159 C102 C104 C153 140.5(5) 2 . . . ?
C103 C102 C104 C157 -144.9(5) . . . 2 ?
C159 C102 C104 C157 -4.3(7) 2 . . 2 ?
C102 C104 C153 C101 0.0 . . . . ?
C157 C104 C153 C101 139.8(6) 2 . . . ?
C102 C104 C153 C100 -152.5(7) . . . 2 ?
C157 C104 C153 C100 -12.7(9) 2 . . 2 ?
C104 C153 C101 C98 0.0 . . . . ?
C100 C153 C101 C98 129.5(12) 2 . . . ?
C104 C153 C101 C126 -144.4(5) . . . . ?
C100 C153 C101 C126 -14.9(13) 2 . . . ?
C103 C98 C101 C153 0.0 . . . . ?
C5 C98 C101 C153 -131.1(5) . . . . ?
C103 C98 C101 C126 134.7(6) . . . . ?
C5 C98 C101 C126 3.6(8) . . . . ?
C127 C100 C105 C157 -145.0(11) 2 . . . ?
C153 C100 C105 C157 -18.2(18) 2 . . . ?
C123 C100 C105 C157 -154.6(7) . . . . ?
C127 C100 C105 C1 -13(2) 2 . . . ?
C153 C100 C105 C1 113.7(18) 2 . . . ?
C123 C100 C105 C1 -22.8(16) . . . . ?
C2 C1 C105 C100 15.9(15) . . . . ?
C6 C1 C105 C100 -127.8(14) . . . . ?
C2 C1 C105 C157 147.2(5) . . . . ?
C6 C1 C105 C157 3.5(8) . . . . ?
O8 P5 C109 C116 -94.1(2) . . . . ?
C11 P5 C109 C116 29.3(3) . . . . ?
C109 P5 C109 C116 133.96(19) 6 . . . ?
O8 P5 C109 C110 81.6(3) . . . . ?
C11 P5 C109 C110 -155.0(3) . . . . ?
C109 P5 C109 C110 -50.3(3) 6 . . . ?
C116 C109 C110 C111 -0.8(4) . . . . ?
P5 C109 C110 C111 -176.6(2) . . . . ?
C109 C110 C111 C118 1.3(5) . . . . ?
C109 C110 C111 C112 179.9(3) . . . . ?
C118 C111 C112 C113 102.6(4) . . . . ?
C110 C111 C112 C113 -76.0(4) . . . . ?
C118 C111 C112 C115 -18.3(6) . . . . ?
C110 C111 C112 C115 163.1(4) . . . . ?
C118 C111 C112 C114 -140.1(4) . . . . ?
C110 C111 C112 C114 41.4(5) . . . . ?
C11 C31 O12 C116 -29.3(4) . . . 6 ?
C9 C31 O12 C116 147.0(3) . . . 6 ?
C110 C109 C116 C117 -1.0(4) . . . . ?
P5 C109 C116 C117 175.0(2) . . . . ?
C110 C109 C116 O12 -179.5(3) . . . 6 ?
P5 C109 C116 O12 -3.5(4) . . . 6 ?
C109 C116 C117 C118 2.3(5) . . . . ?
O12 C116 C117 C118 -179.1(3) 6 . . . ?
C116 C117 C118 C111 -1.8(5) . . . . ?
C110 C111 C118 C117 0.0(5) . . . . ?
C112 C111 C118 C117 -178.6(3) . . . . ?
C163 C120 C121 C160 -142.1(9) . . . . ?
C143 C120 C121 C160 -4.7(11) . . . . ?
C163 C120 C121 C142 -3.8(10) . . . . ?
C143 C120 C121 C142 133.6(9) . . . . ?
C1 C2 C123 C127 -45(3) . . . 2 ?
C3 C2 C123 C127 100(3) . . . 2 ?
C124 C2 C123 C127 114(3) . . . 2 ?
C1 C2 C123 C156 -150.5(5) . . . . ?
C3 C2 C123 C156 -5.7(8) . . . . ?
C124 C2 C123 C156 8.6(6) . . . . ?
C1 C2 C123 C100 -13.6(10) . . . . ?
C3 C2 C123 C100 131.2(9) . . . . ?
C124 C2 C123 C100 145.5(10) . . . . ?
C105 C100 C123 C127 159.6(18) . . . 2 ?
C153 C100 C123 C127 25.3(16) 2 . . 2 ?
C127 C100 C123 C156 -46.4(18) 2 . . . ?
C105 C100 C123 C156 113.3(19) . . . . ?
C153 C100 C123 C156 -21(3) 2 . . . ?
C127 C100 C123 C2 -143.1(17) 2 . . . ?
C105 C100 C123 C2 16.6(11) . . . . ?
C153 C100 C123 C2 -117.8(13) 2 . . . ?
C4 C3 C124 C128 -29.0(19) . . . . ?
C2 C3 C124 C128 -161.1(8) . . . . ?
C108 C3 C124 C128 -8.1(7) . . . . ?
C4 C3 C124 C156 85(3) . . . . ?
C2 C3 C124 C156 -47(2) . . . . ?
C128 C3 C124 C156 114(2) . . . . ?
C108 C3 C124 C156 106(2) . . . . ?
C4 C3 C124 C2 132.1(14) . . . . ?
C128 C3 C124 C2 161.1(8) . . . . ?
C108 C3 C124 C2 153.1(3) . . . . ?
C1 C2 C124 C128 -50(3) . . . . ?
C3 C2 C124 C128 22.3(11) . . . . ?
C123 C2 C124 C128 -143.4(13) . . . . ?
C1 C2 C124 C156 82(2) . . . . ?
C3 C2 C124 C156 154.6(10) . . . . ?
C123 C2 C124 C156 -11.1(9) . . . . ?
C1 C2 C124 C3 -73(2) . . . . ?
C123 C2 C124 C3 -165.8(6) . . . . ?
C156 C124 C128 C108 -125(2) . . . . ?
C3 C124 C128 C108 20.0(19) . . . . ?
C2 C124 C128 C108 2(3) . . . . ?
C156 C124 C128 C3 -144.6(13) . . . . ?
C2 C124 C128 C3 -17.9(8) . . . . ?
C156 C124 C128 C158 2.3(14) . . . . ?
C3 C124 C128 C158 146.9(7) . . . . ?
C2 C124 C128 C158 129.0(11) . . . . ?
C156 C124 C128 C151 -34(3) . . . . ?
C3 C124 C128 C151 110(2) . . . . ?
C2 C124 C128 C151 92(2) . . . . ?
C124 C3 C128 C108 -167.1(11) . . . . ?
C4 C3 C128 C108 -0.3(8) . . . . ?
C2 C3 C128 C108 -145.0(6) . . . . ?
C4 C3 C128 C124 166.8(8) . . . . ?
C2 C3 C128 C124 22.1(9) . . . . ?
C108 C3 C128 C124 167.1(11) . . . . ?
C124 C3 C128 C158 -61.9(14) . . . . ?
C4 C3 C128 C158 104.9(15) . . . . ?
C2 C3 C128 C158 -39.8(16) . . . . ?
C108 C3 C128 C158 105.3(13) . . . . ?
C124 C3 C128 C151 -138.4(15) . . . . ?
C4 C3 C128 C151 28.4(13) . . . . ?
C2 C3 C128 C151 -116.3(11) . . . . ?
C108 C3 C128 C151 28.7(6) . . . . ?
C7 C96 O13 C132 34.5(4) . . . . ?
C130 C96 O13 C132 -142.1(2) . . . . ?
C133 O14 C130 C17 -34.6(4) . . . . ?
C133 O14 C130 C96 143.6(3) . . . . ?
C130 C17 C130 O14 174.7(2) 6 . . . ?
P4 C17 C130 O14 0.7(4) . . . . ?
C130 C17 C130 C96 -3.5(5) 6 . . . ?
P4 C17 C130 C96 -177.4(2) . . . . ?
O13 C96 C130 O14 -0.9(4) . . . . ?
C7 C96 C130 O14 -177.6(3) . . . . ?
O13 C96 C130 C17 177.3(3) . . . . ?
C7 C96 C130 C17 0.6(4) . . . . ?
C30 C21 C131 C132 -1.5(5) . . . . ?
C21 C131 C132 O13 -177.5(3) . . . . ?
C21 C131 C132 C10 2.7(4) . . . . ?
C96 O13 C132 C131 149.4(3) . . . . ?
C96 O13 C132 C10 -30.8(4) . . . . ?
C8 C10 C132 C131 -0.7(4) . . . . ?
P1 C10 C132 C131 172.8(2) . . . . ?
C8 C10 C132 O13 179.5(2) . . . . ?
P1 C10 C132 O13 -6.9(4) . . . . ?
C51 C41 C133 C134 1.8(5) . . . . ?
P4 C41 C133 C134 -173.4(3) . . . . ?
C51 C41 C133 O14 -179.7(3) . . . . ?
P4 C41 C133 O14 5.1(4) . . . . ?
C130 O14 C133 C41 31.7(4) . . . . ?
C130 O14 C133 C134 -149.7(3) . . . . ?
C41 C133 C134 C135 -2.1(6) . . . . ?
O14 C133 C134 C135 179.2(3) . . . . ?
C133 C134 C135 C61 0.2(7) . . . . ?
C51 C61 C135 C134 1.9(6) . . . . ?
C63 C61 C135 C134 -179.7(4) . . . . ?
C89 C83 C139 C140 6.7(12) . . . . ?
C162 C83 C139 C140 141.8(8) . . . . ?
C89 C83 C139 C83 -134.8(9) . . . 6 ?
C162 C83 C139 C83 0.2(10) . . . 6 ?
C83 C139 C140 C67 141.5(5) 6 . . . ?
C83 C139 C140 C67 1.8(11) . . . . ?
C83 C139 C140 C67 -1.8(11) 6 . . 6 ?
C83 C139 C140 C67 -141.5(5) . . . 6 ?
C95 C67 C140 C139 -6.8(12) . . . . ?
C171 C67 C140 C139 -147.3(8) . . . . ?
C95 C67 C140 C67 139.2(7) . . . 6 ?
C171 C67 C140 C67 -1.3(7) . . . 6 ?
C160 C88 C141 C175 126.2(11) . . . . ?
C91 C88 C141 C175 -7.6(13) . . . . ?
C160 C88 C141 C170 -5.2(12) . . . . ?
C91 C88 C141 C170 -138.9(6) . . . . ?
C64 C86 C142 C91 -0.3(13) . . . . ?
C165 C86 C142 C91 139.5(9) . . . . ?
C64 C86 C142 C121 -137.0(10) . . . . ?
C165 C86 C142 C121 2.7(13) . . . . ?
C80 C91 C142 C86 3.0(12) . . . . ?
C88 C91 C142 C86 -147.4(9) . . . . ?
C80 C91 C142 C121 147.5(8) . . . . ?
C88 C91 C142 C121 -2.9(8) . . . . ?
C120 C121 C142 C86 0.5(13) . . . . ?
C160 C121 C142 C86 143.5(11) . . . . ?
C120 C121 C142 C91 -141.4(8) . . . . ?
C160 C121 C142 C91 1.7(8) . . . . ?
C145 C93 C143 C95 133.8(17) . . . . ?
C68 C93 C143 C95 -9.5(19) . . . . ?
C145 C93 C143 C120 -1.3(17) . . . . ?
C68 C93 C143 C120 -144.6(7) . . . . ?
C67 C95 C143 C93 7(2) . . . . ?
C89 C95 C143 C93 -137.7(16) . . . . ?
C67 C95 C143 C120 145.1(8) . . . . ?
C89 C95 C143 C120 0.1(8) . . . . ?
C121 C120 C143 C93 3.7(13) . . . . ?
C163 C120 C143 C93 144.2(10) . . . . ?
C121 C120 C143 C95 -144.2(8) . . . . ?
C163 C120 C143 C95 -3.7(9) . . . . ?
C82 C81 C145 C93 -6.5(11) . . . . ?
C170 C81 C145 C93 132.6(9) . . . . ?
C82 C81 C145 C160 -142.8(7) . . . . ?
C170 C81 C145 C160 -3.7(13) . . . . ?
C143 C93 C145 C81 -139.3(14) . . . . ?
C68 C93 C145 C81 6.1(10) . . . . ?
C143 C93 C145 C160 0.2(16) . . . . ?
C68 C93 C145 C160 145.7(7) . . . . ?
C5 C4 C99 C108 152.6(5) . . . . ?
C3 C4 C99 C108 10.9(5) . . . . ?
C5 C4 C99 C126 20.2(10) . . . . ?
C3 C4 C99 C126 -121.6(10) . . . . ?
C108 C4 C99 C126 -132.5(6) . . . . ?
C124 C128 C108 C99 -2(3) . . . . ?
C3 C128 C108 C99 14.1(15) . . . . ?
C158 C128 C108 C99 -129.3(12) . . . . ?
C151 C128 C108 C99 -137.1(11) . . . . ?
C124 C128 C108 C151 134.8(19) . . . . ?
C3 C128 C108 C151 151.2(5) . . . . ?
C158 C128 C108 C151 7.8(7) . . . . ?
C124 C128 C108 C4 -16(2) . . . . ?
C3 C128 C108 C4 0.2(5) . . . . ?
C158 C128 C108 C4 -143.2(7) . . . . ?
C151 C128 C108 C4 -151.0(3) . . . . ?
C124 C128 C108 C3 -16.4(16) . . . . ?
C158 C128 C108 C3 -143.4(10) . . . . ?
C151 C128 C108 C3 -151.2(5) . . . . ?
C126 C99 C108 C128 128.5(13) . . . . ?
C4 C99 C108 C128 -18.2(13) . . . . ?
C126 C99 C108 C151 0.0 . . . . ?
C4 C99 C108 C151 -146.7(4) . . . . ?
C126 C99 C108 C4 146.7(4) . . . . ?
C126 C99 C108 C3 139.9(4) . . . . ?
C4 C99 C108 C3 -6.7(3) . . . . ?
C128 C108 C151 C129 -152.6(7) . . . . ?
C99 C108 C151 C129 0.0 . . . . ?
C4 C108 C151 C129 -60.3(9) . . . . ?
C3 C108 C151 C129 -121.1(5) . . . . ?
C128 C108 C151 C158 -8.8(8) . . . . ?
C99 C108 C151 C158 143.9(6) . . . . ?
C4 C108 C151 C158 83.6(12) . . . . ?
C3 C108 C151 C158 22.7(8) . . . . ?
C99 C108 C151 C128 152.6(7) . . . . ?
C4 C108 C151 C128 92.3(11) . . . . ?
C3 C108 C151 C128 31.5(6) . . . . ?
C108 C128 C151 C129 63.9(15) . . . . ?
C124 C128 C151 C129 -59(3) . . . . ?
C3 C128 C151 C129 25(2) . . . . ?
C158 C128 C151 C129 -106.5(15) . . . . ?
C124 C128 C151 C108 -123(2) . . . . ?
C3 C128 C151 C108 -38.4(10) . . . . ?
C158 C128 C151 C108 -170.4(9) . . . . ?
C108 C128 C151 C158 170.4(9) . . . . ?
C124 C128 C151 C158 48(2) . . . . ?
C3 C128 C151 C158 131.9(14) . . . . ?
C108 C151 C129 C154 0.0 . . . . ?
C158 C151 C129 C154 -137.6(8) . . . . ?
C128 C151 C129 C154 -46.8(14) . . . . ?
C108 C151 C129 C156 138.6(7) . . . 2 ?
C158 C151 C129 C156 1.0(11) . . . 2 ?
C128 C151 C129 C156 91.8(16) . . . 2 ?
C151 C129 C154 C126 0.0 . . . . ?
C156 C129 C154 C126 -147.6(6) 2 . . . ?
C151 C129 C154 C127 141.6(5) . . . . ?
C156 C129 C154 C127 -6.0(7) 2 . . . ?
C123 C127 C154 C129 14.5(15) 2 . . . ?
C100 C127 C154 C129 -145.6(11) 2 . . . ?
C123 C127 C154 C126 156.0(14) 2 . . . ?
C100 C127 C154 C126 -4.1(13) 2 . . . ?
C129 C154 C126 C99 0.0 . . . . ?
C127 C154 C126 C99 -136.5(6) . . . . ?
C129 C154 C126 C101 134.9(6) . . . . ?
C127 C154 C126 C101 -1.6(8) . . . . ?
C108 C99 C126 C154 0.0 . . . . ?
C4 C99 C126 C154 121.9(8) . . . . ?
C108 C99 C126 C101 -144.6(5) . . . . ?
C4 C99 C126 C101 -22.6(9) . . . . ?
C153 C101 C126 C154 8.0(6) . . . . ?
C98 C101 C126 C154 -133.2(7) . . . . ?
C153 C101 C126 C99 149.3(4) . . . . ?
C98 C101 C126 C99 8.1(6) . . . . ?
C157 C107 C155 C103 -136.1(12) . . . . ?
C159 C107 C155 C103 4.0(16) . . . . ?
C157 C107 C155 C6 0.5(12) . . . . ?
C159 C107 C155 C6 140.6(9) . . . . ?
C98 C103 C155 C107 135.0(12) . . . . ?
C102 C103 C155 C107 -5.4(13) . . . . ?
C98 C103 C155 C6 -2.0(9) . . . . ?
C102 C103 C155 C6 -142.3(6) . . . . ?
C5 C6 C155 C107 -147.3(7) . . . . ?
C1 C6 C155 C107 -6.5(10) . . . . ?
C5 C6 C155 C103 -0.6(8) . . . . ?
C1 C6 C155 C103 140.3(6) . . . . ?
C128 C124 C156 C129 27(3) . . . 2 ?
C3 C124 C156 C129 -74(4) . . . 2 ?
C2 C124 C156 C129 -110(2) . . . 2 ?
C128 C124 C156 C123 149.2(10) . . . . ?
C3 C124 C156 C123 48(2) . . . . ?
C2 C124 C156 C123 11.6(8) . . . . ?
C127 C123 C156 C124 -143.5(16) 2 . . . ?
C2 C123 C156 C124 -10.7(8) . . . . ?
C100 C123 C156 C124 -115.3(19) . . . . ?
C127 C123 C156 C129 7.9(18) 2 . . 2 ?
C2 C123 C156 C129 140.7(9) . . . 2 ?
C100 C123 C156 C129 36(2) . . . 2 ?
C155 C107 C157 C105 9.0(16) . . . . ?
C159 C107 C157 C105 -134.8(11) . . . . ?
C155 C107 C157 C104 136.9(13) . . . 2 ?
C159 C107 C157 C104 -7.0(13) . . . 2 ?
C100 C105 C157 C107 139.0(12) . . . . ?
C1 C105 C157 C107 -10.3(12) . . . . ?
C100 C105 C157 C104 6.2(12) . . . 2 ?
C1 C105 C157 C104 -143.2(9) . . . 2 ?
C129 C151 C158 C158 -10.6(8) . . . 2 ?
C108 C151 C158 C158 -153.3(5) . . . 2 ?
C128 C151 C158 C158 -160.3(7) . . . 2 ?
C129 C151 C158 C128 149.7(6) . . . . ?
C108 C151 C158 C128 7.0(6) . . . . ?
C108 C128 C158 C158 39(4) . . . 2 ?
C124 C128 C158 C158 -109(4) . . . 2 ?
C3 C128 C158 C158 -61(4) . . . 2 ?
C151 C128 C158 C158 47(3) . . . 2 ?
C108 C128 C158 C151 -7.6(7) . . . . ?
C124 C128 C158 C151 -155.5(9) . . . . ?
C3 C128 C158 C151 -107.6(14) . . . . ?
C155 C107 C159 C159 -2.1(14) . . . 2 ?
C157 C107 C159 C159 147.2(10) . . . 2 ?
C155 C107 C159 C102 -144.9(12) . . . 2 ?
C157 C107 C159 C102 4.3(12) . . . 2 ?
C141 C88 C160 C121 -134.9(10) . . . . ?
C91 C88 C160 C121 -2.3(11) . . . . ?
C141 C88 C160 C145 7.3(13) . . . . ?
C91 C88 C160 C145 140.0(7) . . . . ?
C120 C121 C160 C88 144.0(9) . . . . ?
C142 C121 C160 C88 0.5(11) . . . . ?
C120 C121 C160 C145 3.4(12) . . . . ?
C142 C121 C160 C145 -140.1(8) . . . . ?
C81 C145 C160 C88 -2.6(11) . . . . ?
C93 C145 C160 C88 -140.3(8) . . . . ?
C81 C145 C160 C121 136.8(9) . . . . ?
C93 C145 C160 C121 -1.0(12) . . . . ?
C89 C83 C162 C164 6.2(10) . . . . ?
C139 C83 C162 C164 -138.4(8) . . . . ?
C89 C83 C162 C162 144.5(4) . . . 6 ?
C139 C83 C162 C162 -0.1(6) . . . 6 ?
C83 C89 C163 C165 -5.4(17) . . . . ?
C95 C89 C163 C165 128.3(14) . . . . ?
C83 C89 C163 C120 -140.6(8) . . . . ?
C95 C89 C163 C120 -6.8(10) . . . . ?
C121 C120 C163 C165 3.4(12) . . . . ?
C143 C120 C163 C165 -139.1(9) . . . . ?
C121 C120 C163 C89 148.8(7) . . . . ?
C143 C120 C163 C89 6.3(9) . . . . ?
C83 C162 C164 C166 141.5(10) . . . . ?
C162 C162 C164 C166 5.1(10) 6 . . . ?
C83 C162 C164 C165 -4.7(12) . . . . ?
C162 C162 C164 C165 -141.0(8) 6 . . . ?
C89 C163 C165 C164 7.2(18) . . . . ?
C120 C163 C165 C164 139.0(10) . . . . ?
C89 C163 C165 C86 -131.5(14) . . . . ?
C120 C163 C165 C86 0.3(17) . . . . ?
C166 C164 C165 C163 -153.7(9) . . . . ?
C162 C164 C165 C163 -1.6(13) . . . . ?
C166 C164 C165 C86 -0.4(10) . . . . ?
C162 C164 C165 C86 151.6(7) . . . . ?
C142 C86 C165 C163 -3.3(16) . . . . ?
C64 C86 C165 C163 140.7(13) . . . . ?
C142 C86 C165 C164 -148.5(9) . . . . ?
C64 C86 C165 C164 -4.5(9) . . . . ?
C165 C164 C166 C64 5.6(12) . . . . ?
C162 C164 C166 C64 -140.4(9) . . . . ?
C165 C164 C166 C166 140.8(8) . . . 6 ?
C162 C164 C166 C166 -5.2(10) . . . 6 ?
C87 C64 C166 C164 133.0(9) . . . . ?
C86 C64 C166 C164 -7.8(9) . . . . ?
C87 C64 C166 C166 -4.8(6) . . . 6 ?
C86 C64 C166 C166 -145.7(3) . . . 6 ?
C145 C81 C170 C170 -133.6(8) . . . 6 ?
C82 C81 C170 C170 2.6(10) . . . 6 ?
C145 C81 C170 C141 5.4(11) . . . . ?
C82 C81 C170 C141 141.5(7) . . . . ?
C88 C141 C170 C170 144.1(5) . . . 6 ?
C175 C141 C170 C170 0.1(6) . . . 6 ?
C88 C141 C170 C81 -1.2(9) . . . . ?
C175 C141 C170 C81 -145.2(6) . . . . ?
C82 C68 C171 C171 6.4(7) . . . 6 ?
C93 C68 C171 C171 134.4(5) . . . 6 ?
C82 C68 C171 C67 -137.4(6) . . . . ?
C93 C68 C171 C67 -9.3(7) . . . . ?
C95 C67 C171 C171 -138.9(7) . . . 6 ?
C140 C67 C171 C171 0.8(5) . . . 6 ?
C95 C67 C171 C68 7.2(8) . . . . ?
C140 C67 C171 C68 146.9(5) . . . . ?
C91 C80 C173 C175 -4.1(12) . . . . ?
C87 C80 C173 C175 -142.6(7) . . . . ?
C91 C80 C173 C80 140.9(8) . . . 6 ?
C87 C80 C173 C80 2.4(8) . . . 6 ?
C80 C173 C175 C141 142.2(6) . . . 6 ?
C80 C173 C175 C141 2.8(11) 6 . . 6 ?
C80 C173 C175 C141 -2.8(11) . . . . ?
C80 C173 C175 C141 -142.2(6) 6 . . . ?
C88 C141 C175 C173 9.9(14) . . . . ?
C170 C141 C175 C173 145.7(7) . . . . ?
C88 C141 C175 C141 -136.1(10) . . . 6 ?
C170 C141 C175 C141 -0.2(11) . . . 6 ?

_refine_diff_density_max         1.758
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.101

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_tbup2c60_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1401377'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H100 Cl12 O12 P4'
_chemical_formula_weight         2715.64

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.827(5)
_cell_length_b                   22.684(4)
_cell_length_c                   22.259(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.466(2)
_cell_angle_gamma                90
_cell_volume                     12863(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21314
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.51

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36501
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         28.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15982
_reflns_number_gt                10453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.500 0.312 0.250 112 37 ' '
2 1.000 0.812 0.250 112 37 ' '
3 0.000 0.270 0.250 22 0 ' '
4 0.500 0.770 0.250 22 0 ' '
5 1.000 0.188 0.750 112 37 ' '
6 0.500 0.688 0.750 112 37 ' '
7 0.500 0.229 0.750 22 0 ' '
8 0.000 0.729 0.750 22 0 ' '
_platon_squeeze_details          ?
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+50.0455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15982
_refine_ls_number_parameters     868
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_restrained_S_all      1.403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.0278(9) 0.1218(4) 0.2713(7) 0.276(15) Uani 1 1 d D . . A 1
C3 C 0.0098(8) 0.1380(4) 0.3286(5) 0.210(7) Uani 1 1 d D U . A 1
C4 C 0.0496(4) 0.1735(3) 0.3672(3) 0.110(3) Uani 1 1 d D U . A 1
C5 C 0.0970(4) 0.1937(6) 0.3526(4) 0.195(3) Uani 1 1 d D . . A 1
C6 C 0.1123(4) 0.1828(7) 0.3010(4) 0.195(3) Uani 1 1 d D . . A 1
C7 C 0.1172(3) 0.2855(6) 0.3571(4) 0.195(3) Uani 1 1 d D U . A 1
C8 C 0.0910(4) 0.2536(6) 0.3838(4) 0.195(3) Uani 1 1 d D . . A 1
C9 C 0.0451(4) 0.2675(7) 0.4080(4) 0.195(3) Uani 1 1 d D . . A 1
C10 C 0.0227(4) 0.3161(6) 0.4021(3) 0.169(6) Uani 1 1 d D . . A 1
C11 C 0.0502(4) 0.3671(4) 0.3686(3) 0.113(3) Uani 1 1 d D . . A 1
C12 C 0.0942(4) 0.3481(6) 0.3489(5) 0.227(8) Uani 1 1 d D U . A 1
P1 P 0.06853(4) 0.19552(5) 0.57942(4) 0.0378(2) Uani 1 1 d . . . . .
P2 P 0.21903(4) 0.09313(5) 0.40729(5) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.15328(10) 0.26453(12) 0.52229(12) 0.0407(6) Uani 1 1 d . . . . .
O2 O 0.05917(11) 0.07993(12) 0.51360(11) 0.0396(6) Uani 1 1 d . . . . .
O3 O 0.12576(12) 0.03421(12) 0.44555(12) 0.0447(7) Uani 1 1 d . . . . .
C13 C 0.00833(15) 0.16417(17) 0.54180(15) 0.0348(8) Uani 1 1 d . . . . .
O4 O 0.08222(12) 0.17697(14) 0.64382(11) 0.0511(8) Uani 1 1 d . . . . .
C14 C 0.01157(16) 0.10858(17) 0.51621(15) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.21409(10) 0.22253(13) 0.45139(12) 0.0426(6) Uani 1 1 d . . . . .
C15 C -0.04173(15) 0.18943(19) 0.54041(15) 0.0385(8) Uani 1 1 d . . . . .
H15 H -0.0442 0.2279 0.5566 0.046 Uiso 1 1 calc R U . . .
O6 O 0.26370(13) 0.05679(16) 0.43827(14) 0.0601(9) Uani 1 1 d . . . . .
C16 C 0.10198(15) 0.11305(16) 0.50507(15) 0.0344(8) Uani 1 1 d . . . . .
C17 C -0.08735(16) 0.1601(2) 0.51621(17) 0.0441(9) Uani 1 1 d . . . . .
C18 C 0.17167(18) 0.05013(17) 0.35903(17) 0.0434(9) Uani 1 1 d . . . . .
C19 C 0.13592(15) 0.08989(17) 0.46891(15) 0.0362(8) Uani 1 1 d . . . . .
C20 C 0.11026(15) 0.16993(17) 0.52878(15) 0.0346(8) Uani 1 1 d . . . . .
C21 C 0.11545(16) 0.29656(19) 0.54549(17) 0.0437(9) Uani 1 1 d . . . . .
C22 C 0.23613(14) 0.2125(2) 0.39948(17) 0.0412(9) Uani 1 1 d . . . . .
C23 C 0.1730(2) 0.03721(18) 0.29705(18) 0.0512(11) Uani 1 1 d . . . . .
H23 H 0.1996 0.0546 0.2779 0.061 Uiso 1 1 calc R U . . .
C24 C 0.27949(16) 0.2582(2) 0.32438(19) 0.0488(10) Uani 1 1 d . . . . .
H24 H 0.2927 0.2928 0.3082 0.059 Uiso 1 1 calc R U . . .
C25 C 0.17678(14) 0.12412(17) 0.45450(15) 0.0353(8) Uani 1 1 d . . . . .
C26 C 0.07335(16) 0.27289(18) 0.56895(17) 0.0423(9) Uani 1 1 d . . . . .
C27 C 0.28457(17) 0.2040(2) 0.29609(19) 0.0511(11) Uani 1 1 d . . . . .
C28 C 0.18105(14) 0.18311(18) 0.47138(15) 0.0361(8) Uani 1 1 d . . . . .
C29 C 0.14783(14) 0.20567(17) 0.50961(15) 0.0337(8) Uani 1 1 d . . . . .
C30 C 0.1319(2) 0.02392(17) 0.38530(17) 0.0477(11) Uani 1 1 d . . . . .
C31 C 0.23953(15) 0.15754(19) 0.37244(17) 0.0413(9) Uani 1 1 d . . . . .
C32 C 0.25574(15) 0.2625(2) 0.37540(19) 0.0460(10) Uani 1 1 d . . . . .
H32 H 0.2528 0.2998 0.3940 0.055 Uiso 1 1 calc R U . . .
C33 C -0.08194(18) 0.1033(2) 0.49292(19) 0.0502(11) Uani 1 1 d . . . . .
H33 H -0.1127 0.0815 0.4773 0.060 Uiso 1 1 calc R U . . .
C34 C 0.26474(17) 0.1551(2) 0.3212(2) 0.0507(11) Uani 1 1 d . . . . .
H34 H 0.2683 0.1178 0.3030 0.061 Uiso 1 1 calc R U . . .
C35 C -0.14201(17) 0.1864(3) 0.5160(2) 0.0571(12) Uani 1 1 d . . . . .
C36 C 0.3105(2) 0.1998(3) 0.2392(2) 0.0619(13) Uani 1 1 d . . . . .
C37 C 0.1234(2) 0.3571(2) 0.5454(2) 0.0595(13) Uani 1 1 d . . . . .
H37 H 0.1527 0.3734 0.5305 0.071 Uiso 1 1 calc R U . . .
C38 C 0.1368(2) -0.00011(18) 0.2635(2) 0.0604(14) Uani 1 1 d . . . . .
C39 C -0.03353(18) 0.0780(2) 0.49205(18) 0.0472(10) Uani 1 1 d . . . . .
H39 H -0.0311 0.0399 0.4750 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0384(2) 0.3116(2) 0.5913(2) 0.0560(12) Uani 1 1 d . . . . .
H40 H 0.0100 0.2955 0.6082 0.067 Uiso 1 1 calc R U . . .
C41 C -0.1393(2) 0.2511(3) 0.5374(3) 0.0720(15) Uani 1 1 d . . . . .
H41 H -0.1208 0.2532 0.5795 0.108 Uiso 1 1 calc R U . . .
H41A H -0.1750 0.2666 0.5354 0.108 Uiso 1 1 calc R U . . .
H41B H -0.1205 0.2745 0.5110 0.108 Uiso 1 1 calc R U . . .
C42 C 0.1383(3) -0.0150(2) 0.1963(2) 0.0722(17) Uani 1 1 d . . . . .
C43 C 0.0836(3) -0.0183(3) 0.1592(2) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.0861 -0.0244 0.1162 0.136 Uiso 1 1 calc R U . . .
H43A H 0.0649 0.0186 0.1637 0.136 Uiso 1 1 calc R U . . .
H43B H 0.0644 -0.0513 0.1737 0.136 Uiso 1 1 calc R U . . .
C44 C 0.1708(4) 0.0313(2) 0.1676(2) 0.105(3) Uani 1 1 d . . . . .
H44 H 0.2076 0.0291 0.1872 0.158 Uiso 1 1 calc R U . . .
H44A H 0.1571 0.0708 0.1734 0.158 Uiso 1 1 calc R U . . .
H44B H 0.1683 0.0233 0.1239 0.158 Uiso 1 1 calc R U . . .
C45 C 0.0436(3) 0.3716(2) 0.5896(3) 0.0753(17) Uani 1 1 d . . . . .
C46 C 0.0961(2) -0.01475(19) 0.3531(2) 0.0622(14) Uani 1 1 d . . . . .
H46 H 0.0700 -0.0329 0.3722 0.075 Uiso 1 1 calc R U . . .
C47 C -0.17414(18) 0.1838(3) 0.4514(2) 0.0705(16) Uani 1 1 d . . . . .
H47 H -0.1572 0.2083 0.4240 0.106 Uiso 1 1 calc R U . . .
H47A H -0.2097 0.1985 0.4522 0.106 Uiso 1 1 calc R U . . .
H47B H -0.1760 0.1429 0.4369 0.106 Uiso 1 1 calc R U . . .
C48 C 0.0991(3) -0.0264(2) 0.2929(2) 0.0744(18) Uani 1 1 d . . . . .
H48 H 0.0747 -0.0532 0.2709 0.089 Uiso 1 1 calc R U . . .
C49 C 0.1664(3) -0.0750(2) 0.1952(2) 0.0697(16) Uani 1 1 d . . . . .
H49 H 0.2019 -0.0721 0.2186 0.105 Uiso 1 1 calc R U . . .
H49A H 0.1684 -0.0857 0.1530 0.105 Uiso 1 1 calc R U . . .
H49B H 0.1467 -0.1053 0.2132 0.105 Uiso 1 1 calc R U . . .
C50 C 0.0873(3) 0.3932(2) 0.5676(3) 0.0787(17) Uani 1 1 d . . . . .
H50 H 0.0928 0.4346 0.5678 0.094 Uiso 1 1 calc R U . . .
C51 C -0.1702(2) 0.1499(3) 0.5593(2) 0.0772(18) Uani 1 1 d . . . . .
H51 H -0.1734 0.1089 0.5452 0.116 Uiso 1 1 calc R U . . .
H51A H -0.2052 0.1663 0.5596 0.116 Uiso 1 1 calc R U . . .
H51B H -0.1499 0.1512 0.6005 0.116 Uiso 1 1 calc R U . . .
C52 C 0.3598(4) 0.1604(5) 0.2576(5) 0.075(4) Uani 0.563(12) 1 d . . P B 1
H52 H 0.3796 0.1583 0.2237 0.113 Uiso 0.563(12) 1 calc R U P B 1
H52A H 0.3488 0.1207 0.2675 0.113 Uiso 0.563(12) 1 calc R U P B 1
H52B H 0.3820 0.1774 0.2933 0.113 Uiso 0.563(12) 1 calc R U P B 1
C53 C 0.0313(5) 0.4347(3) 0.6778(4) 0.155(5) Uani 1 1 d . . . . .
H53 H 0.0397 0.4008 0.7050 0.232 Uiso 1 1 calc R U . . .
H53A H 0.0073 0.4611 0.6947 0.232 Uiso 1 1 calc R U . . .
H53B H 0.0637 0.4560 0.6741 0.232 Uiso 1 1 calc R U . . .
C54 C -0.0449(4) 0.3813(4) 0.6229(7) 0.189(6) Uani 1 1 d . . . . .
H54 H -0.0618 0.3653 0.5837 0.283 Uiso 1 1 calc R U . . .
H54A H -0.0688 0.4091 0.6382 0.283 Uiso 1 1 calc R U . . .
H54B H -0.0364 0.3491 0.6522 0.283 Uiso 1 1 calc R U . . .
C55 C 0.0051(4) 0.4132(3) 0.6148(4) 0.109(3) Uani 1 1 d . . . . .
C56 C -0.0051(4) 0.4670(3) 0.5727(4) 0.119(3) Uani 1 1 d . . . . .
H56 H 0.0281 0.4874 0.5711 0.179 Uiso 1 1 calc R U . . .
H56A H -0.0294 0.4940 0.5885 0.179 Uiso 1 1 calc R U . . .
H56B H -0.0207 0.4541 0.5317 0.179 Uiso 1 1 calc R U . . .
C57 C 0.3361(4) 0.2634(5) 0.2258(4) 0.067(3) Uani 0.563(12) 1 d . . P B 1
H57 H 0.3597 0.2766 0.2624 0.101 Uiso 0.563(12) 1 calc R U P B 1
H57A H 0.3081 0.2924 0.2149 0.101 Uiso 0.563(12) 1 calc R U P B 1
H57B H 0.3560 0.2593 0.1921 0.101 Uiso 0.563(12) 1 calc R U P B 1
C58 C 0.2730(5) 0.1834(9) 0.1893(5) 0.094(6) Uani 0.563(12) 1 d . . P B 1
H58 H 0.2897 0.1805 0.1529 0.141 Uiso 0.563(12) 1 calc R U P B 1
H58A H 0.2451 0.2131 0.1827 0.141 Uiso 0.563(12) 1 calc R U P B 1
H58B H 0.2580 0.1451 0.1974 0.141 Uiso 0.563(12) 1 calc R U P B 1
C59 C 0.0181(5) 0.2150(5) 0.3984(3) 0.137(4) Uani 1 1 d D . . A 1
C60 C -0.0318(5) 0.3255(5) 0.3865(3) 0.117(3) Uani 1 1 d D U . A 1
C61 C -0.0627(3) 0.2711(7) 0.3785(3) 0.127(4) Uani 1 1 d D . . A 1
C62 C -0.0331(7) 0.3802(6) 0.3454(7) 0.221(8) Uani 1 1 d D U . A 1
C63 C 0.1364(4) 0.2693(6) 0.3020(4) 0.195(3) Uani 1 1 d D . . A 1
C65 C -0.1130(4) 0.3232(9) 0.2973(6) 0.224(11) Uani 1 1 d D . . A 1
C66 C -0.0343(4) 0.2128(5) 0.3849(3) 0.115(3) Uani 1 1 d D . . A 1
C67 C 0.0127(8) 0.4036(4) 0.3274(6) 0.251(13) Uani 1 1 d D . . A 1
Cl1 Cl 0.17798(9) 0.48718(8) 0.18752(11) 0.1194(9) Uani 1 1 d . . . . .
Cl2 Cl 0.24246(13) 0.45244(17) 0.95093(14) 0.0694(10) Uani 0.563(6) 1 d . . P C
1
Cl3 Cl 0.22916(9) 0.38604(10) 0.14849(12) 0.1235(8) Uani 1 1 d . . . . .
Cl4 Cl 0.14055(9) 0.43716(10) 0.07037(12) 0.1201(8) Uani 1 1 d . . . . .
Cl5 Cl 0.2422(2) 0.5695(2) 0.90588(19) 0.0858(12) Uani 0.563(6) 1 d . . P C 1
Cl6 Cl 0.15093(14) 0.49899(16) 0.8783(2) 0.112(2) Uani 0.563(6) 1 d . . P C 1
C68 C 0.2017(2) 0.5130(2) 0.9355(2) 0.0647(14) Uani 1 1 d . . . . .
H68 H 0.1889 0.5271 0.9729 0.06(3) Uiso 0.563(6) 1 calc R . P C 1
H68A H 0.2188 0.5234 0.9778 0.12(6) Uiso 0.437(6) 1 calc R . P C 2
C69 C 0.1957(3) 0.4509(3) 0.1245(3) 0.088(2) Uani 1 1 d . . . . .
H69 H 0.2199 0.4771 0.1059 0.106 Uiso 1 1 calc R U . . .
C70 C -0.1050(3) 0.2699(9) 0.3299(5) 0.195(8) Uani 1 1 d D . . A 1
C71 C -0.1089(5) 0.2060(11) 0.2948(4) 0.246(12) Uani 1 1 d . . . A 1
C72 C -0.0699(8) 0.1831(8) 0.3336(6) 0.37(2) Uani 1 1 d D . . A 1
C73 C -0.0528(8) 0.1433(6) 0.2955(10) 0.371(17) Uani 1 1 d D . . A 1
Cl7 Cl 0.1287(2) 0.5123(3) 0.9335(3) 0.144(3) Uani 0.437(6) 1 d . . P C 2
Cl8 Cl 0.2124(5) 0.4372(3) 0.9244(6) 0.168(4) Uani 0.437(6) 1 d . . P C 2
C74 C 0.3002(8) 0.1342(8) 0.2048(7) 0.086(6) Uani 0.437(12) 1 d . . P B 2
H74 H 0.3160 0.1340 0.1676 0.130 Uiso 0.437(12) 1 calc R U P B 2
H74A H 0.2624 0.1271 0.1942 0.130 Uiso 0.437(12) 1 calc R U P B 2
H74B H 0.3162 0.1032 0.2323 0.130 Uiso 0.437(12) 1 calc R U P B 2
C75 C 0.2752(7) 0.2399(10) 0.1875(7) 0.093(6) Uani 0.437(12) 1 d . . P B 2
H75 H 0.2766 0.2811 0.2007 0.140 Uiso 0.437(12) 1 calc R U P B 2
H75A H 0.2387 0.2261 0.1815 0.140 Uiso 0.437(12) 1 calc R U P B 2
H75B H 0.2889 0.2365 0.1491 0.140 Uiso 0.437(12) 1 calc R U P B 2
C76 C 0.3625(5) 0.2123(9) 0.2478(7) 0.084(6) Uani 0.437(12) 1 d . . P B 2
H76 H 0.3818 0.1824 0.2744 0.126 Uiso 0.437(12) 1 calc R U P B 2
H76A H 0.3685 0.2512 0.2669 0.126 Uiso 0.437(12) 1 calc R U P B 2
H76B H 0.3748 0.2124 0.2085 0.126 Uiso 0.437(12) 1 calc R U P B 2
Cl9 Cl 0.2185(3) 0.5603(4) 0.8911(5) 0.133(3) Uani 0.437(6) 1 d . . P C 2
C77 C 0.0651(7) 0.4029(6) 0.2644(10) 0.258(14) Uani 1 1 d D . . A 1
C79 C 0.1300(4) 0.2245(7) 0.2626(4) 0.195(3) Uani 1 1 d D . . A 1
C80 C 0.1040(4) 0.3664(5) 0.2911(5) 0.254(13) Uani 1 1 d D . . A 1
C82 C -0.0772(6) 0.3694(7) 0.3112(7) 0.293(14) Uani 1 1 d D . . A 1
C85 C 0.0765(7) 0.1460(7) 0.2716(9) 0.266(14) Uani 1 1 d D . . A 1
C86 C 0.0172(7) 0.4197(4) 0.2747(7) 0.258(14) Uani 1 1 d D . . A 1
C87 C 0.1295(3) 0.3177(7) 0.2664(6) 0.252(10) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C85 1.37(3) . ?
C2 C3 1.47(2) . ?
C2 C2 1.59(4) 2 ?
C2 C73 1.78(4) 2 ?
C3 C4 1.467(13) . ?
C3 C73 1.67(3) . ?
C4 C5 1.394(12) . ?
C4 C59 1.489(11) . ?
C5 C6 1.297(11) . ?
C5 C8 1.547(13) . ?
C6 C85 1.334(16) . ?
C6 C79 1.402(14) . ?
C7 C8 1.212(15) . ?
C7 C63 1.445(11) . ?
C7 C12 1.539(16) . ?
C8 C9 1.415(11) . ?
C9 C10 1.241(14) . ?
C9 C59 1.379(14) . ?
C10 C60 1.409(12) . ?
C10 C11 1.604(13) . ?
C11 C12 1.353(14) . ?
C11 C67 1.474(14) . ?
C12 C80 1.414(13) . ?
P1 O4 1.480(3) . ?
P1 C26 1.778(4) . ?
P1 C20 1.780(4) . ?
P1 C13 1.788(4) . ?
P2 O6 1.491(3) . ?
P2 C31 1.776(5) . ?
P2 C25 1.779(4) . ?
P2 C18 1.780(5) . ?
O1 C29 1.367(4) . ?
O1 C21 1.384(5) . ?
O2 C16 1.375(5) . ?
O2 C14 1.400(5) . ?
O3 C19 1.375(5) . ?
O3 C30 1.396(4) . ?
C13 C14 1.392(5) . ?
C13 C15 1.410(5) . ?
C14 C39 1.386(6) . ?
O5 C28 1.361(5) . ?
O5 C22 1.388(5) . ?
C15 C17 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C19 1.387(5) . ?
C16 C20 1.397(5) . ?
C17 C33 1.406(7) . ?
C17 C35 1.532(6) . ?
C18 C30 1.395(6) . ?
C18 C23 1.417(5) . ?
C19 C25 1.389(6) . ?
C20 C29 1.385(6) . ?
C21 C37 1.388(6) . ?
C21 C26 1.389(6) . ?
C22 C32 1.386(6) . ?
C22 C31 1.394(6) . ?
C23 C38 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C32 1.380(6) . ?
C24 C27 1.397(7) . ?
C24 H24 0.9500 . ?
C25 C28 1.389(5) . ?
C26 C40 1.408(6) . ?
C27 C34 1.380(7) . ?
C27 C36 1.530(6) . ?
C28 C29 1.401(5) . ?
C30 C46 1.385(7) . ?
C31 C34 1.403(6) . ?
C32 H32 0.9500 . ?
C33 C39 1.379(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C47 1.539(6) . ?
C35 C51 1.540(7) . ?
C35 C41 1.541(8) . ?
C36 C76 1.355(13) . ?
C36 C58 1.399(11) . ?
C36 C52 1.553(12) . ?
C36 C75 1.624(17) . ?
C36 C57 1.635(11) . ?
C36 C74 1.674(14) . ?
C37 C50 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C48 1.395(8) . ?
C38 C42 1.539(6) . ?
C39 H39 0.9500 . ?
C40 C45 1.369(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.518(9) . ?
C42 C49 1.544(7) . ?
C42 C44 1.547(8) . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C50 1.391(9) . ?
C45 C55 1.541(8) . ?
C46 C48 1.380(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48 0.9500 . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C55 1.535(13) . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.516(12) . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.535(11) . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C66 1.337(11) . ?
C60 C61 1.463(14) . ?
C60 C62 1.541(15) . ?
C61 C70 1.405(11) . ?
C61 C66 1.509(14) . ?
C62 C82 1.284(15) . ?
C62 C67 1.413(15) . ?
C63 C79 1.334(13) . ?
C63 C87 1.349(13) . ?
C65 C82 1.397(15) . ?
C65 C70 1.409(14) . ?
C65 C87 1.416(16) 2 ?
C66 C72 1.503(17) . ?
C67 C86 1.252(18) . ?
Cl1 C69 1.751(6) . ?
Cl2 C68 1.730(6) . ?
Cl3 C69 1.746(8) . ?
Cl4 C69 1.736(8) . ?
Cl5 C68 1.843(8) . ?
Cl6 C68 1.701(6) . ?
C68 Cl9 1.567(10) . ?
C68 Cl8 1.765(8) . ?
C68 Cl7 1.879(8) . ?
C68 H68 1.0000 . ?
C68 H68A 1.0000 . ?
C69 H69 1.0000 . ?
C70 C71 1.64(2) . ?
C71 C72 1.32(3) . ?
C71 C79 1.370(15) 2 ?
C71 C73 2.03(3) . ?
C72 C73 1.361(17) . ?
C73 C85 1.52(2) 2 ?
C73 C2 1.78(4) 2 ?
C74 H74 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C75 H75 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C76 H76 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 C86 1.350(17) . ?
C77 C80 1.36(2) . ?
C77 C82 1.92(3) 2 ?
C79 C71 1.370(14) 2 ?
C80 C87 1.441(14) . ?
C82 C77 1.92(3) 2 ?
C85 C73 1.52(2) 2 ?
C86 C86 1.29(3) 2 ?
C87 C65 1.416(16) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C85 C2 C3 108.4(17) . . ?
C85 C2 C2 137.9(19) . 2 ?
C3 C2 C2 98(2) . 2 ?
C85 C2 C73 55.7(15) . 2 ?
C3 C2 C73 149.5(9) . 2 ?
C2 C2 C73 85.3(12) 2 2 ?
C4 C3 C2 110.7(16) . . ?
C4 C3 C73 139.0(12) . . ?
C2 C3 C73 93.3(11) . . ?
C5 C4 C3 126.9(10) . . ?
C5 C4 C59 118.0(9) . . ?
C3 C4 C59 103.7(10) . . ?
C6 C5 C4 123.5(11) . . ?
C6 C5 C8 129.2(13) . . ?
C4 C5 C8 91.6(8) . . ?
C5 C6 C85 105.4(14) . . ?
C5 C6 C79 126.1(14) . . ?
C85 C6 C79 113.0(12) . . ?
C8 C7 C63 124.1(11) . . ?
C8 C7 C12 111.8(9) . . ?
C63 C7 C12 108.3(7) . . ?
C7 C8 C9 128.6(13) . . ?
C7 C8 C5 101.5(8) . . ?
C9 C8 C5 121.2(12) . . ?
C10 C9 C59 122.3(9) . . ?
C10 C9 C8 124.3(13) . . ?
C59 C9 C8 100.6(12) . . ?
C9 C10 C60 126.1(11) . . ?
C9 C10 C11 117.0(10) . . ?
C60 C10 C11 106.1(11) . . ?
C12 C11 C67 118.5(10) . . ?
C12 C11 C10 112.4(10) . . ?
C67 C11 C10 113.5(10) . . ?
C11 C12 C80 119.1(11) . . ?
C11 C12 C7 125.7(11) . . ?
C80 C12 C7 104.8(8) . . ?
O4 P1 C26 113.39(18) . . ?
O4 P1 C20 116.59(17) . . ?
C26 P1 C20 100.15(19) . . ?
O4 P1 C13 113.04(19) . . ?
C26 P1 C13 113.92(18) . . ?
C20 P1 C13 98.29(16) . . ?
O6 P2 C31 113.1(2) . . ?
O6 P2 C25 116.63(17) . . ?
C31 P2 C25 100.89(19) . . ?
O6 P2 C18 112.3(2) . . ?
C31 P2 C18 114.33(18) . . ?
C25 P2 C18 98.37(19) . . ?
C29 O1 C21 122.3(3) . . ?
C16 O2 C14 118.9(3) . . ?
C19 O3 C30 118.2(3) . . ?
C14 C13 C15 118.4(4) . . ?
C14 C13 P1 116.5(3) . . ?
C15 C13 P1 124.9(3) . . ?
C39 C14 C13 120.6(4) . . ?
C39 C14 O2 116.0(4) . . ?
C13 C14 O2 123.3(4) . . ?
C28 O5 C22 122.0(3) . . ?
C17 C15 C13 122.2(4) . . ?
C17 C15 H15 118.9 . . ?
C13 C15 H15 118.9 . . ?
O2 C16 C19 118.2(3) . . ?
O2 C16 C20 121.9(3) . . ?
C19 C16 C20 119.8(4) . . ?
C15 C17 C33 117.1(4) . . ?
C15 C17 C35 122.7(4) . . ?
C33 C17 C35 120.2(4) . . ?
C30 C18 C23 117.2(4) . . ?
C30 C18 P2 117.4(3) . . ?
C23 C18 P2 125.2(4) . . ?
O3 C19 C16 117.9(4) . . ?
O3 C19 C25 122.1(3) . . ?
C16 C19 C25 119.9(3) . . ?
C29 C20 C16 119.7(3) . . ?
C29 C20 P1 122.2(3) . . ?
C16 C20 P1 118.0(3) . . ?
O1 C21 C37 113.9(4) . . ?
O1 C21 C26 125.6(4) . . ?
C37 C21 C26 120.5(4) . . ?
C32 C22 O5 114.4(4) . . ?
C32 C22 C31 120.8(4) . . ?
O5 C22 C31 124.7(4) . . ?
C38 C23 C18 122.0(5) . . ?
C38 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C32 C24 C27 121.4(4) . . ?
C32 C24 H24 119.3 . . ?
C27 C24 H24 119.3 . . ?
C19 C25 C28 120.4(3) . . ?
C19 C25 P2 118.6(3) . . ?
C28 C25 P2 120.7(3) . . ?
C21 C26 C40 118.6(4) . . ?
C21 C26 P1 120.5(3) . . ?
C40 C26 P1 120.4(4) . . ?
C34 C27 C24 117.1(4) . . ?
C34 C27 C36 121.9(5) . . ?
C24 C27 C36 121.0(4) . . ?
O5 C28 C25 124.8(3) . . ?
O5 C28 C29 116.0(3) . . ?
C25 C28 C29 119.1(4) . . ?
O1 C29 C20 124.2(3) . . ?
O1 C29 C28 115.4(3) . . ?
C20 C29 C28 120.2(3) . . ?
C46 C30 C18 121.9(4) . . ?
C46 C30 O3 115.5(4) . . ?
C18 C30 O3 122.6(4) . . ?
C22 C31 C34 117.2(4) . . ?
C22 C31 P2 120.2(3) . . ?
C34 C31 P2 122.2(3) . . ?
C24 C32 C22 120.0(4) . . ?
C24 C32 H32 120.0 . . ?
C22 C32 H32 120.0 . . ?
C39 C33 C17 122.2(4) . . ?
C39 C33 H33 118.9 . . ?
C17 C33 H33 118.9 . . ?
C27 C34 C31 123.4(5) . . ?
C27 C34 H34 118.3 . . ?
C31 C34 H34 118.3 . . ?
C17 C35 C47 110.1(4) . . ?
C17 C35 C51 108.6(4) . . ?
C47 C35 C51 109.0(4) . . ?
C17 C35 C41 112.0(4) . . ?
C47 C35 C41 108.4(5) . . ?
C51 C35 C41 108.7(4) . . ?
C76 C36 C27 115.3(7) . . ?
C58 C36 C27 109.5(6) . . ?
C58 C36 C52 119.1(10) . . ?
C27 C36 C52 105.6(5) . . ?
C76 C36 C75 114.3(12) . . ?
C27 C36 C75 106.3(7) . . ?
C58 C36 C57 109.8(9) . . ?
C27 C36 C57 110.0(5) . . ?
C52 C36 C57 102.6(7) . . ?
C76 C36 C74 109.3(10) . . ?
C27 C36 C74 112.1(6) . . ?
C75 C36 C74 98.3(11) . . ?
C21 C37 C50 118.3(5) . . ?
C21 C37 H37 120.8 . . ?
C50 C37 H37 120.8 . . ?
C23 C38 C48 118.0(4) . . ?
C23 C38 C42 122.4(5) . . ?
C48 C38 C42 119.6(5) . . ?
C33 C39 C14 119.5(4) . . ?
C33 C39 H39 120.3 . . ?
C14 C39 H39 120.3 . . ?
C45 C40 C26 122.5(5) . . ?
C45 C40 H40 118.7 . . ?
C26 C40 H40 118.7 . . ?
C35 C41 H41 109.5 . . ?
C35 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C42 C38 111.7(5) . . ?
C43 C42 C49 110.2(5) . . ?
C38 C42 C49 107.3(4) . . ?
C43 C42 C44 109.1(5) . . ?
C38 C42 C44 110.8(4) . . ?
C49 C42 C44 107.7(5) . . ?
C42 C43 H43 109.5 . . ?
C42 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C44 H44 109.5 . . ?
C42 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C45 C50 116.7(5) . . ?
C40 C45 C55 121.7(6) . . ?
C50 C45 C55 121.5(5) . . ?
C48 C46 C30 119.0(5) . . ?
C48 C46 H46 120.5 . . ?
C30 C46 H46 120.5 . . ?
C35 C47 H47 109.5 . . ?
C35 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C48 C38 121.9(5) . . ?
C46 C48 H48 119.0 . . ?
C38 C48 H48 119.0 . . ?
C42 C49 H49 109.5 . . ?
C42 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C37 C50 C45 123.2(5) . . ?
C37 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
C35 C51 H51 109.5 . . ?
C35 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
C35 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C36 C52 H52 109.5 . . ?
C36 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C36 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C55 C53 H53 109.5 . . ?
C55 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C54 H54 109.5 . . ?
C55 C54 H54A 109.5 . . ?
H54 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C54 C55 C53 107.3(9) . . ?
C54 C55 C56 112.8(9) . . ?
C53 C55 C56 108.1(6) . . ?
C54 C55 C45 111.5(6) . . ?
C53 C55 C45 108.2(7) . . ?
C56 C55 C45 108.8(6) . . ?
C55 C56 H56 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C36 C57 H57 109.5 . . ?
C36 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C36 C58 H58 109.5 . . ?
C36 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
C36 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C66 C59 C9 122.3(10) . . ?
C66 C59 C4 118.8(10) . . ?
C9 C59 C4 108.5(10) . . ?
C10 C60 C61 113.9(9) . . ?
C10 C60 C62 101.1(12) . . ?
C61 C60 C62 130.4(10) . . ?
C70 C61 C60 116.8(12) . . ?
C70 C61 C66 111.1(12) . . ?
C60 C61 C66 118.7(7) . . ?
C82 C62 C67 127.3(17) . . ?
C82 C62 C60 97.4(14) . . ?
C67 C62 C60 122.2(14) . . ?
C79 C63 C87 104.1(10) . . ?
C79 C63 C7 136.9(12) . . ?
C87 C63 C7 105.1(9) . . ?
C82 C65 C70 119.7(11) . . ?
C82 C65 C87 111.5(13) . 2 ?
C70 C65 C87 115.7(14) . 2 ?
C59 C66 C72 131.1(12) . . ?
C59 C66 C61 116.5(9) . . ?
C72 C66 C61 95.4(11) . . ?
C86 C67 C62 125.9(17) . . ?
C86 C67 C11 126.4(15) . . ?
C62 C67 C11 96.2(11) . . ?
Cl6 C68 Cl2 111.7(3) . . ?
Cl9 C68 Cl8 121.0(6) . . ?
Cl6 C68 Cl5 106.0(3) . . ?
Cl2 C68 Cl5 105.2(4) . . ?
Cl9 C68 Cl7 111.8(4) . . ?
Cl8 C68 Cl7 99.6(5) . . ?
Cl6 C68 H68 111.2 . . ?
Cl2 C68 H68 111.2 . . ?
Cl5 C68 H68 111.2 . . ?
Cl9 C68 H68A 107.9 . . ?
Cl8 C68 H68A 107.9 . . ?
Cl7 C68 H68A 107.9 . . ?
Cl4 C69 Cl3 111.6(4) . . ?
Cl4 C69 Cl1 110.3(4) . . ?
Cl3 C69 Cl1 109.4(4) . . ?
Cl4 C69 H69 108.5 . . ?
Cl3 C69 H69 108.5 . . ?
Cl1 C69 H69 108.5 . . ?
C61 C70 C65 114.1(13) . . ?
C61 C70 C71 111.3(13) . . ?
C65 C70 C71 121.4(11) . . ?
C72 C71 C79 151.0(16) . 2 ?
C72 C71 C70 93.2(11) . . ?
C79 C71 C70 99.1(17) 2 . ?
C72 C71 C73 41.6(11) . . ?
C79 C71 C73 113.3(14) 2 . ?
C70 C71 C73 128.9(8) . . ?
C71 C72 C73 98.2(16) . . ?
C71 C72 C66 128.7(19) . . ?
C73 C72 C66 123.4(19) . . ?
C72 C73 C85 117.8(18) . 2 ?
C72 C73 C3 99.3(17) . . ?
C85 C73 C3 129.9(18) 2 . ?
C72 C73 C2 154.2(10) . 2 ?
C85 C73 C2 48.3(11) 2 2 ?
C3 C73 C2 83.7(16) . 2 ?
C72 C73 C71 40.1(10) . . ?
C85 C73 C71 78.0(13) 2 . ?
C3 C73 C71 133.9(13) . . ?
C2 C73 C71 122.8(12) 2 . ?
C36 C74 H74 109.5 . . ?
C36 C74 H74A 109.5 . . ?
H74 C74 H74A 109.5 . . ?
C36 C74 H74B 109.5 . . ?
H74 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C36 C75 H75 109.5 . . ?
C36 C75 H75A 109.5 . . ?
H75 C75 H75A 109.5 . . ?
C36 C75 H75B 109.5 . . ?
H75 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C36 C76 H76 109.5 . . ?
C36 C76 H76A 109.5 . . ?
H76 C76 H76A 109.5 . . ?
C36 C76 H76B 109.5 . . ?
H76 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C86 C77 C80 136.8(19) . . ?
C86 C77 C82 123.1(16) . 2 ?
C80 C77 C82 85.8(13) . 2 ?
C63 C79 C71 146.4(14) . 2 ?
C63 C79 C6 97.5(10) . . ?
C71 C79 C6 104.1(15) 2 . ?
C77 C80 C12 110.3(13) . . ?
C77 C80 C87 130.6(13) . . ?
C12 C80 C87 106.5(10) . . ?
C62 C82 C65 139.8(16) . . ?
C62 C82 C77 100.8(15) . 2 ?
C65 C82 C77 107.5(12) . 2 ?
C6 C85 C2 144(2) . . ?
C6 C85 C73 130(2) . 2 ?
C2 C85 C73 76.0(15) . 2 ?
C67 C86 C86 130(2) . 2 ?
C67 C86 C77 107.8(18) . . ?
C86 C86 C77 112(2) 2 . ?
C63 C87 C65 130.4(14) . 2 ?
C63 C87 C80 115.1(10) . . ?
C65 C87 C80 103.5(11) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C85 C2 C3 C4 -1.0(12) . . . . ?
C2 C2 C3 C4 -147.5(7) 2 . . . ?
C73 C2 C3 C4 -54(4) 2 . . . ?
C85 C2 C3 C73 145.1(9) . . . . ?
C2 C2 C3 C73 -1.4(6) 2 . . . ?
C73 C2 C3 C73 92(3) 2 . . . ?
C2 C3 C4 C5 4.0(12) . . . . ?
C73 C3 C4 C5 -117.9(19) . . . . ?
C2 C3 C4 C59 145.9(8) . . . . ?
C73 C3 C4 C59 24.0(18) . . . . ?
C3 C4 C5 C6 -0.3(16) . . . . ?
C59 C4 C5 C6 -137.5(11) . . . . ?
C3 C4 C5 C8 140.6(8) . . . . ?
C59 C4 C5 C8 3.4(7) . . . . ?
C4 C5 C6 C85 -5.5(15) . . . . ?
C8 C5 C6 C85 -131.0(12) . . . . ?
C4 C5 C6 C79 129.2(12) . . . . ?
C8 C5 C6 C79 3.7(16) . . . . ?
C63 C7 C8 C9 -134.6(11) . . . . ?
C12 C7 C8 C9 -1.7(14) . . . . ?
C63 C7 C8 C5 12.4(11) . . . . ?
C12 C7 C8 C5 145.4(6) . . . . ?
C6 C5 C8 C7 -17.8(12) . . . . ?
C4 C5 C8 C7 -155.0(7) . . . . ?
C6 C5 C8 C9 132.4(11) . . . . ?
C4 C5 C8 C9 -4.8(10) . . . . ?
C7 C8 C9 C10 4.1(18) . . . . ?
C5 C8 C9 C10 -137.4(12) . . . . ?
C7 C8 C9 C59 145.8(11) . . . . ?
C5 C8 C9 C59 4.3(11) . . . . ?
C59 C9 C10 C60 1.2(15) . . . . ?
C8 C9 C10 C60 135.1(11) . . . . ?
C59 C9 C10 C11 -138.0(9) . . . . ?
C8 C9 C10 C11 -4.1(15) . . . . ?
C9 C10 C11 C12 2.5(10) . . . . ?
C60 C10 C11 C12 -144.2(7) . . . . ?
C9 C10 C11 C67 140.5(10) . . . . ?
C60 C10 C11 C67 -6.2(9) . . . . ?
C67 C11 C12 C80 3.2(12) . . . . ?
C10 C11 C12 C80 139.0(8) . . . . ?
C67 C11 C12 C7 -136.3(9) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C8 C7 C12 C11 0.2(10) . . . . ?
C63 C7 C12 C11 140.6(8) . . . . ?
C8 C7 C12 C80 -143.9(8) . . . . ?
C63 C7 C12 C80 -3.5(9) . . . . ?
O4 P1 C13 C14 -86.1(3) . . . . ?
C26 P1 C13 C14 142.6(3) . . . . ?
C20 P1 C13 C14 37.5(3) . . . . ?
O4 P1 C13 C15 88.8(3) . . . . ?
C26 P1 C13 C15 -42.5(4) . . . . ?
C20 P1 C13 C15 -147.5(3) . . . . ?
C15 C13 C14 C39 -2.4(5) . . . . ?
P1 C13 C14 C39 172.8(3) . . . . ?
C15 C13 C14 O2 178.3(3) . . . . ?
P1 C13 C14 O2 -6.4(5) . . . . ?
C16 O2 C14 C39 145.8(3) . . . . ?
C16 O2 C14 C13 -34.8(5) . . . . ?
C14 C13 C15 C17 1.9(5) . . . . ?
P1 C13 C15 C17 -172.9(3) . . . . ?
C14 O2 C16 C19 -142.8(3) . . . . ?
C14 O2 C16 C20 33.6(5) . . . . ?
C13 C15 C17 C33 0.3(5) . . . . ?
C13 C15 C17 C35 178.3(3) . . . . ?
O6 P2 C18 C30 87.4(3) . . . . ?
C31 P2 C18 C30 -142.0(3) . . . . ?
C25 P2 C18 C30 -35.9(3) . . . . ?
O6 P2 C18 C23 -88.2(4) . . . . ?
C31 P2 C18 C23 42.4(4) . . . . ?
C25 P2 C18 C23 148.5(3) . . . . ?
C30 O3 C19 C16 138.4(4) . . . . ?
C30 O3 C19 C25 -37.8(5) . . . . ?
O2 C16 C19 O3 -2.3(5) . . . . ?
C20 C16 C19 O3 -178.8(3) . . . . ?
O2 C16 C19 C25 174.0(3) . . . . ?
C20 C16 C19 C25 -2.5(5) . . . . ?
O2 C16 C20 C29 -167.7(3) . . . . ?
C19 C16 C20 C29 8.6(5) . . . . ?
O2 C16 C20 P1 8.2(4) . . . . ?
C19 C16 C20 P1 -175.5(3) . . . . ?
O4 P1 C20 C29 -102.1(3) . . . . ?
C26 P1 C20 C29 20.6(3) . . . . ?
C13 P1 C20 C29 136.9(3) . . . . ?
O4 P1 C20 C16 82.0(3) . . . . ?
C26 P1 C20 C16 -155.2(3) . . . . ?
C13 P1 C20 C16 -39.0(3) . . . . ?
C29 O1 C21 C37 -169.3(3) . . . . ?
C29 O1 C21 C26 12.5(5) . . . . ?
C28 O5 C22 C32 162.0(3) . . . . ?
C28 O5 C22 C31 -18.5(5) . . . . ?
C30 C18 C23 C38 -0.4(6) . . . . ?
P2 C18 C23 C38 175.3(3) . . . . ?
O3 C19 C25 C28 170.2(3) . . . . ?
C16 C19 C25 C28 -5.9(5) . . . . ?
O3 C19 C25 P2 -3.1(5) . . . . ?
C16 C19 C25 P2 -179.3(3) . . . . ?
O6 P2 C25 C19 -84.8(3) . . . . ?
C31 P2 C25 C19 152.2(3) . . . . ?
C18 P2 C25 C19 35.3(3) . . . . ?
O6 P2 C25 C28 101.8(3) . . . . ?
C31 P2 C25 C28 -21.2(3) . . . . ?
C18 P2 C25 C28 -138.1(3) . . . . ?
O1 C21 C26 C40 179.5(4) . . . . ?
C37 C21 C26 C40 1.4(6) . . . . ?
O1 C21 C26 P1 7.4(5) . . . . ?
C37 C21 C26 P1 -170.7(3) . . . . ?
O4 P1 C26 C21 104.3(3) . . . . ?
C20 P1 C26 C21 -20.6(3) . . . . ?
C13 P1 C26 C21 -124.5(3) . . . . ?
O4 P1 C26 C40 -67.6(4) . . . . ?
C20 P1 C26 C40 167.4(3) . . . . ?
C13 P1 C26 C40 63.5(4) . . . . ?
C32 C24 C27 C34 0.1(6) . . . . ?
C32 C24 C27 C36 179.4(4) . . . . ?
C22 O5 C28 C25 18.6(5) . . . . ?
C22 O5 C28 C29 -158.5(3) . . . . ?
C19 C25 C28 O5 -168.9(3) . . . . ?
P2 C25 C28 O5 4.3(5) . . . . ?
C19 C25 C28 C29 8.1(5) . . . . ?
P2 C25 C28 C29 -178.7(2) . . . . ?
C21 O1 C29 C20 -12.9(5) . . . . ?
C21 O1 C29 C28 162.9(3) . . . . ?
C16 C20 C29 O1 169.1(3) . . . . ?
P1 C20 C29 O1 -6.7(5) . . . . ?
C16 C20 C29 C28 -6.4(5) . . . . ?
P1 C20 C29 C28 177.8(2) . . . . ?
O5 C28 C29 O1 -0.5(4) . . . . ?
C25 C28 C29 O1 -177.8(3) . . . . ?
O5 C28 C29 C20 175.4(3) . . . . ?
C25 C28 C29 C20 -1.9(5) . . . . ?
C23 C18 C30 C46 2.1(6) . . . . ?
P2 C18 C30 C46 -173.9(4) . . . . ?
C23 C18 C30 O3 -178.6(4) . . . . ?
P2 C18 C30 O3 5.5(5) . . . . ?
C19 O3 C30 C46 -144.0(4) . . . . ?
C19 O3 C30 C18 36.6(5) . . . . ?
C32 C22 C31 C34 1.7(5) . . . . ?
O5 C22 C31 C34 -177.8(3) . . . . ?
C32 C22 C31 P2 174.9(3) . . . . ?
O5 C22 C31 P2 -4.6(5) . . . . ?
O6 P2 C31 C22 -104.3(3) . . . . ?
C25 P2 C31 C22 21.1(3) . . . . ?
C18 P2 C31 C22 125.5(3) . . . . ?
O6 P2 C31 C34 68.6(4) . . . . ?
C25 P2 C31 C34 -166.0(3) . . . . ?
C18 P2 C31 C34 -61.6(4) . . . . ?
C27 C24 C32 C22 -0.3(6) . . . . ?
O5 C22 C32 C24 178.9(3) . . . . ?
C31 C22 C32 C24 -0.7(5) . . . . ?
C15 C17 C33 C39 -2.1(6) . . . . ?
C35 C17 C33 C39 179.8(4) . . . . ?
C24 C27 C34 C31 1.0(6) . . . . ?
C36 C27 C34 C31 -178.3(4) . . . . ?
C22 C31 C34 C27 -1.8(6) . . . . ?
P2 C31 C34 C27 -175.0(3) . . . . ?
C15 C17 C35 C47 128.4(5) . . . . ?
C33 C17 C35 C47 -53.6(6) . . . . ?
C15 C17 C35 C51 -112.3(5) . . . . ?
C33 C17 C35 C51 65.7(5) . . . . ?
C15 C17 C35 C41 7.7(6) . . . . ?
C33 C17 C35 C41 -174.3(4) . . . . ?
C34 C27 C36 C76 -113.8(11) . . . . ?
C24 C27 C36 C76 66.9(11) . . . . ?
C34 C27 C36 C58 66.2(11) . . . . ?
C24 C27 C36 C58 -113.0(10) . . . . ?
C34 C27 C36 C52 -63.2(7) . . . . ?
C24 C27 C36 C52 117.6(7) . . . . ?
C34 C27 C36 C75 118.4(9) . . . . ?
C24 C27 C36 C75 -60.9(10) . . . . ?
C34 C27 C36 C57 -173.1(6) . . . . ?
C24 C27 C36 C57 7.6(7) . . . . ?
C34 C27 C36 C74 12.1(10) . . . . ?
C24 C27 C36 C74 -167.2(9) . . . . ?
O1 C21 C37 C50 179.8(4) . . . . ?
C26 C21 C37 C50 -1.9(7) . . . . ?
C18 C23 C38 C48 -1.7(7) . . . . ?
C18 C23 C38 C42 -179.3(4) . . . . ?
C17 C33 C39 C14 1.7(6) . . . . ?
C13 C14 C39 C33 0.7(6) . . . . ?
O2 C14 C39 C33 -180.0(3) . . . . ?
C21 C26 C40 C45 1.4(7) . . . . ?
P1 C26 C40 C45 173.5(4) . . . . ?
C23 C38 C42 C43 -141.2(5) . . . . ?
C48 C38 C42 C43 41.3(6) . . . . ?
C23 C38 C42 C49 97.9(6) . . . . ?
C48 C38 C42 C49 -79.6(7) . . . . ?
C23 C38 C42 C44 -19.3(8) . . . . ?
C48 C38 C42 C44 163.2(6) . . . . ?
C26 C40 C45 C50 -3.5(9) . . . . ?
C26 C40 C45 C55 -179.5(6) . . . . ?
C18 C30 C46 C48 -1.7(7) . . . . ?
O3 C30 C46 C48 178.9(4) . . . . ?
C30 C46 C48 C38 -0.5(8) . . . . ?
C23 C38 C48 C46 2.1(8) . . . . ?
C42 C38 C48 C46 179.8(5) . . . . ?
C21 C37 C50 C45 -0.4(9) . . . . ?
C40 C45 C50 C37 3.0(10) . . . . ?
C55 C45 C50 C37 179.0(7) . . . . ?
C40 C45 C55 C54 -16.6(12) . . . . ?
C50 C45 C55 C54 167.6(9) . . . . ?
C40 C45 C55 C53 101.2(8) . . . . ?
C50 C45 C55 C53 -74.6(9) . . . . ?
C40 C45 C55 C56 -141.6(7) . . . . ?
C50 C45 C55 C56 42.6(10) . . . . ?
C10 C9 C59 C66 -3.1(15) . . . . ?
C8 C9 C59 C66 -145.9(8) . . . . ?
C10 C9 C59 C4 141.1(10) . . . . ?
C8 C9 C59 C4 -1.6(8) . . . . ?
C5 C4 C59 C66 144.3(8) . . . . ?
C3 C4 C59 C66 -1.7(9) . . . . ?
C5 C4 C59 C9 -1.5(9) . . . . ?
C3 C4 C59 C9 -147.5(7) . . . . ?
C9 C10 C60 C61 1.5(12) . . . . ?
C11 C10 C60 C61 144.2(7) . . . . ?
C9 C10 C60 C62 -142.5(10) . . . . ?
C11 C10 C60 C62 0.2(8) . . . . ?
C10 C60 C61 C70 -139.7(8) . . . . ?
C62 C60 C61 C70 -8.9(14) . . . . ?
C10 C60 C61 C66 -2.4(9) . . . . ?
C62 C60 C61 C66 128.4(11) . . . . ?
C10 C60 C62 C82 150.1(9) . . . . ?
C61 C60 C62 C82 15.0(14) . . . . ?
C10 C60 C62 C67 6.6(13) . . . . ?
C61 C60 C62 C67 -128.5(13) . . . . ?
C8 C7 C63 C79 7.2(16) . . . . ?
C12 C7 C63 C79 -127.1(11) . . . . ?
C8 C7 C63 C87 138.4(10) . . . . ?
C12 C7 C63 C87 4.1(9) . . . . ?
C9 C59 C66 C72 127.1(13) . . . . ?
C4 C59 C66 C72 -13.7(15) . . . . ?
C9 C59 C66 C61 2.0(11) . . . . ?
C4 C59 C66 C61 -138.8(8) . . . . ?
C70 C61 C66 C59 140.3(8) . . . . ?
C60 C61 C66 C59 0.7(9) . . . . ?
C70 C61 C66 C72 -1.5(8) . . . . ?
C60 C61 C66 C72 -141.0(7) . . . . ?
C82 C62 C67 C86 3(2) . . . . ?
C60 C62 C67 C86 134.8(13) . . . . ?
C82 C62 C67 C11 -142.0(14) . . . . ?
C60 C62 C67 C11 -9.8(12) . . . . ?
C12 C11 C67 C86 -0.2(16) . . . . ?
C10 C11 C67 C86 -135.4(12) . . . . ?
C12 C11 C67 C62 144.1(9) . . . . ?
C10 C11 C67 C62 8.9(10) . . . . ?
C60 C61 C70 C65 -2.9(12) . . . . ?
C66 C61 C70 C65 -143.3(9) . . . . ?
C60 C61 C70 C71 138.9(9) . . . . ?
C66 C61 C70 C71 -1.4(10) . . . . ?
C82 C65 C70 C61 5.7(14) . . . . ?
C87 C65 C70 C61 143.6(8) 2 . . . ?
C82 C65 C70 C71 -131.9(12) . . . . ?
C87 C65 C70 C71 6.1(13) 2 . . . ?
C61 C70 C71 C72 3.9(9) . . . . ?
C65 C70 C71 C72 142.6(9) . . . . ?
C61 C70 C71 C79 -149.7(8) . . . 2 ?
C65 C70 C71 C79 -11.0(12) . . . 2 ?
C61 C70 C71 C73 -19.6(13) . . . . ?
C65 C70 C71 C73 119.0(13) . . . . ?
C79 C71 C72 C73 -37(4) 2 . . . ?
C70 C71 C72 C73 -152.1(8) . . . . ?
C79 C71 C72 C66 109(4) 2 . . . ?
C70 C71 C72 C66 -6.1(12) . . . . ?
C73 C71 C72 C66 146.0(15) . . . . ?
C59 C66 C72 C71 -127.1(17) . . . . ?
C61 C66 C72 C71 5.6(13) . . . . ?
C59 C66 C72 C73 11.4(19) . . . . ?
C61 C66 C72 C73 144.1(12) . . . . ?
C71 C72 C73 C85 8.2(15) . . . 2 ?
C66 C72 C73 C85 -140.3(13) . . . 2 ?
C71 C72 C73 C3 153.4(9) . . . . ?
C66 C72 C73 C3 4.9(14) . . . . ?
C71 C72 C73 C2 59(5) . . . 2 ?
C66 C72 C73 C2 -90(5) . . . 2 ?
C66 C72 C73 C71 -148.5(15) . . . . ?
C4 C3 C73 C72 -26(2) . . . . ?
C2 C3 C73 C72 -152.9(9) . . . . ?
C4 C3 C73 C85 113(2) . . . 2 ?
C2 C3 C73 C85 -14.0(15) . . . 2 ?
C4 C3 C73 C2 128.5(16) . . . 2 ?
C2 C3 C73 C2 1.2(6) . . . 2 ?
C4 C3 C73 C71 -2(3) . . . . ?
C2 C3 C73 C71 -129.3(13) . . . . ?
C87 C63 C79 C71 -22(3) . . . 2 ?
C7 C63 C79 C71 109(3) . . . 2 ?
C87 C63 C79 C6 -152.3(8) . . . . ?
C7 C63 C79 C6 -20.8(13) . . . . ?
C5 C6 C79 C63 13.2(12) . . . . ?
C85 C6 C79 C63 145.1(10) . . . . ?
C5 C6 C79 C71 -140.8(9) . . . 2 ?
C85 C6 C79 C71 -8.9(13) . . . 2 ?
C86 C77 C80 C12 -11(2) . . . . ?
C82 C77 C80 C12 -147.2(7) 2 . . . ?
C86 C77 C80 C87 125(2) . . . . ?
C82 C77 C80 C87 -11.6(12) 2 . . . ?
C11 C12 C80 C77 1.0(12) . . . . ?
C7 C12 C80 C77 148.0(8) . . . . ?
C11 C12 C80 C87 -145.4(8) . . . . ?
C7 C12 C80 C87 1.6(9) . . . . ?
C67 C62 C82 C65 127(2) . . . . ?
C60 C62 C82 C65 -14(2) . . . . ?
C67 C62 C82 C77 -7.2(16) . . . 2 ?
C60 C62 C82 C77 -148.0(7) . . . 2 ?
C70 C65 C82 C62 5(2) . . . . ?
C87 C65 C82 C62 -134.5(18) 2 . . . ?
C70 C65 C82 C77 137.7(10) . . . 2 ?
C87 C65 C82 C77 -1.9(11) 2 . . 2 ?
C5 C6 C85 C2 12(3) . . . . ?
C79 C6 C85 C2 -130(2) . . . . ?
C5 C6 C85 C73 141.1(15) . . . 2 ?
C79 C6 C85 C73 -0.3(19) . . . 2 ?
C3 C2 C85 C6 -8(3) . . . . ?
C2 C2 C85 C6 117(3) 2 . . . ?
C73 C2 C85 C6 142(2) 2 . . . ?
C3 C2 C85 C73 -150.7(8) . . . 2 ?
C2 C2 C85 C73 -25(2) 2 . . 2 ?
C62 C67 C86 C86 0.7(19) . . . 2 ?
C11 C67 C86 C86 135.0(15) . . . 2 ?
C62 C67 C86 C77 -140.7(14) . . . . ?
C11 C67 C86 C77 -6.4(17) . . . . ?
C80 C77 C86 C67 14(2) . . . . ?
C82 C77 C86 C67 138.1(13) 2 . . . ?
C80 C77 C86 C86 -135.2(19) . . . 2 ?
C82 C77 C86 C86 -10.7(17) 2 . . 2 ?
C79 C63 C87 C65 7.1(15) . . . 2 ?
C7 C63 C87 C65 -140.9(10) . . . 2 ?
C79 C63 C87 C80 144.7(9) . . . . ?
C7 C63 C87 C80 -3.3(10) . . . . ?
C77 C80 C87 C63 -135.8(12) . . . . ?
C12 C80 C87 C63 1.0(10) . . . . ?
C77 C80 C87 C65 12.3(14) . . . 2 ?
C12 C80 C87 C65 149.2(7) . . . 2 ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.099

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_tbuc70_0ma_sqd
_database_code_depnum_ccdc_archive 'CCDC 1401378'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H98 Cl6 O12 P4'
_chemical_formula_weight         2597.0

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.980(5)
_cell_length_b                   17.101(4)
_cell_length_c                   17.472(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6567(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8544
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.20

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.245
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41016
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.165
_diffrn_reflns_theta_max         25.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12313
_reflns_number_gt                9412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.306 284 65 ' '
2 0.500 0.000 -0.017 87 18 ' '
3 0.500 0.000 0.559 36 1 ' '
4 0.154 0.017 0.161 6 0 ' '
5 0.306 0.250 0.095 7 0 ' '
6 0.806 0.250 0.905 7 0 ' '
7 0.500 0.500 0.694 284 65 ' '
8 1.000 0.500 0.017 87 18 ' '
9 1.000 0.500 0.441 36 1 ' '
10 0.654 0.483 0.839 6 0 ' '
11 0.346 0.517 0.839 6 0 ' '
12 0.694 0.750 0.095 7 0 ' '
13 0.194 0.750 0.905 7 0 ' '
14 0.846 0.983 0.161 5 0 ' '
_platon_squeeze_details          ?
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3515 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12313
_refine_ls_number_parameters     880
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.26999(5) 0.24853(7) 0.32698(7) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.21245(5) 0.25316(7) 0.68401(7) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.28856(14) 0.37225(19) 0.59360(18) 0.0329(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38468(10) 0.18460(18) 0.91065(15) 0.1140(9) Uani 1 1 d . U . . .
O2 O 0.31244(14) 0.37131(18) 0.44554(18) 0.0304(8) Uani 1 1 d . . . . .
Cl2 Cl 0.27094(13) 0.26384(18) 0.93130(15) 0.1254(10) Uani 1 1 d . U . . .
O3 O 0.25279(15) 0.20229(19) 0.72986(19) 0.0348(8) Uani 1 1 d . . . . .
O4 O 0.17550(15) 0.15174(18) 0.4117(2) 0.0343(8) Uani 1 1 d . . . . .
O5 O 0.15172(15) 0.15221(18) 0.5600(2) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.22536(18) 0.2554(3) 0.5825(3) 0.0269(10) Uani 1 1 d . . . . .
O6 O 0.31872(14) 0.19343(19) 0.3051(2) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.25125(19) 0.2546(3) 0.4267(2) 0.0258(9) Uani 1 1 d . . . . .
C3 C 0.2871(2) 0.3489(3) 0.3097(3) 0.0269(10) Uani 1 1 d . . . . .
C4 C 0.3068(2) 0.3958(3) 0.3700(3) 0.0278(10) Uani 1 1 d . . . . .
C5 C 0.2583(2) 0.4003(3) 0.6585(3) 0.0335(11) Uani 1 1 d . . . . .
C6 C 0.2205(2) 0.3554(3) 0.7049(3) 0.0325(11) Uani 1 1 d . . . . .
C7 C 0.2862(2) 0.3824(3) 0.2360(3) 0.0298(11) Uani 1 1 d . . . . .
H1 H 0.2746 0.3503 0.1940 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1947(2) 0.3914(3) 0.7698(3) 0.0372(12) Uani 1 1 d . . . . .
H2 H 0.1704 0.3607 0.8032 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1961(2) 0.2036(3) 0.5354(3) 0.0292(11) Uani 1 1 d . . . . .
C10 C 0.2639(2) 0.3131(3) 0.5516(3) 0.0290(11) Uani 1 1 d . . . . .
C11 C 0.1071(2) 0.1414(3) 0.3093(3) 0.0371(12) Uani 1 1 d . . . . .
H3 H 0.0834 0.1082 0.3410 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2085(2) 0.2025(3) 0.4569(3) 0.0297(11) Uani 1 1 d . . . . .
C13 C 0.2762(2) 0.3123(3) 0.4733(3) 0.0266(10) Uani 1 1 d . . . . .
C14 C 0.1605(2) 0.1730(3) 0.3369(3) 0.0313(11) Uani 1 1 d . . . . .
C15 C 0.1973(2) 0.2199(3) 0.2911(3) 0.0303(11) Uani 1 1 d . . . . .
C16 C 0.3209(2) 0.5030(3) 0.2840(3) 0.0351(12) Uani 1 1 d . . . . .
H4 H 0.3326 0.5558 0.2757 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1354(2) 0.2196(3) 0.6840(3) 0.0308(11) Uani 1 1 d . . . . .
C18 C 0.1775(2) 0.2339(3) 0.2156(3) 0.0374(12) Uani 1 1 d . . . . .
H5 H 0.2022 0.2652 0.1832 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1166(2) 0.1713(3) 0.6248(3) 0.0339(12) Uani 1 1 d . . . . .
C20 C 0.3241(2) 0.4727(3) 0.3577(3) 0.0326(11) Uani 1 1 d . . . . .
H6 H 0.3380 0.5042 0.3989 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2032(3) 0.4703(3) 0.7870(3) 0.0393(13) Uani 1 1 d . . . . .
C22 C 0.3009(2) 0.4587(3) 0.2216(3) 0.0299(11) Uani 1 1 d . . . . .
C23 C 0.0375(2) 0.1970(4) 0.7471(3) 0.0410(14) Uani 1 1 d . . . . .
C24 C 0.0946(2) 0.2317(3) 0.7450(3) 0.0332(12) Uani 1 1 d . . . . .
H7 H 0.1066 0.2647 0.7861 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2959(3) 0.4944(3) 0.1409(3) 0.0378(12) Uani 1 1 d . . . . .
C26 C 0.2415(3) 0.5124(3) 0.7370(3) 0.0443(15) Uani 1 1 d . . . . .
H8 H 0.2487 0.5663 0.7467 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1234(2) 0.2040(4) 0.1867(3) 0.0453(14) Uani 1 1 d . . . . .
C28 C 0.0214(2) 0.1479(3) 0.6871(3) 0.0455(14) Uani 1 1 d . . . . .
H9 H -0.0171 0.1227 0.6882 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0882(2) 0.1578(4) 0.2363(3) 0.0491(15) Uani 1 1 d . . . . .
H10 H 0.0505 0.1374 0.2189 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2686(3) 0.4781(3) 0.6749(3) 0.0401(13) Uani 1 1 d . . . . .
H11 H 0.2947 0.5081 0.6430 0.048 Uiso 1 1 calc R U . . .
C31 C -0.0065(2) 0.2107(4) 0.8142(3) 0.0493(14) Uani 1 1 d . . . . .
C32 C 0.0600(2) 0.1348(3) 0.6258(3) 0.0418(13) Uani 1 1 d . . . . .
H12 H 0.0480 0.1014 0.5851 0.050 Uiso 1 1 calc R U . . .
Cl3 Cl 0.36375(19) 0.3335(3) 0.8362(3) 0.219(2) Uani 1 1 d . U . . .
C33 C -0.0516(5) 0.3710(10) 0.6071(7) 0.129(5) Uani 1 1 d . U . . .
C34 C 0.1022(3) 0.2202(4) 0.1042(3) 0.0595(19) Uani 1 1 d . U . . .
C35 C 0.1719(3) 0.5092(3) 0.8553(3) 0.0498(15) Uani 1 1 d . . . . .
C36 C 0.1757(3) 0.4865(5) 0.4562(6) 0.077(2) Uani 1 1 d . . . . .
C37 C 0.3312(3) 0.2455(5) 0.8691(5) 0.089(2) Uani 1 1 d . U . . .
H13 H 0.3142 0.2175 0.8236 0.106 Uiso 1 1 calc R U . . .
C38 C 0.1755(3) 0.5495(5) 0.4001(5) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.1586(4) 0.4515(4) 0.9197(4) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.1495 0.4803 0.9668 0.116 Uiso 1 1 calc R U . . .
H15 H 0.1942 0.4180 0.9279 0.116 Uiso 1 1 calc R U . . .
H16 H 0.1236 0.4190 0.9057 0.116 Uiso 1 1 calc R U . . .
C40 C 0.1137(4) 0.5465(6) 0.8285(5) 0.106(3) Uani 1 1 d . . . . .
H17 H 0.1226 0.5839 0.7874 0.158 Uiso 1 1 calc R U . . .
H18 H 0.0944 0.5740 0.8714 0.158 Uiso 1 1 calc R U . . .
H19 H 0.0861 0.5061 0.8093 0.158 Uiso 1 1 calc R U . . .
C41 C 0.0114(5) 0.2966(7) 0.5291(11) 0.150(6) Uani 1 1 d . U . . .
C42 C 0.3044(4) 0.4328(4) 0.0789(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.3039 0.4580 0.0285 0.121 Uiso 1 1 calc R U . . .
H21 H 0.2712 0.3946 0.0820 0.121 Uiso 1 1 calc R U . . .
H22 H 0.3434 0.4062 0.0864 0.121 Uiso 1 1 calc R U . . .
C43 C 0.0477(6) 0.3473(8) 0.5721(10) 0.151(7) Uani 1 1 d . . . . .
C44 C 0.2327(4) 0.5303(6) 0.1345(4) 0.103(3) Uani 1 1 d . . . . .
H23 H 0.2241 0.5613 0.1805 0.154 Uiso 1 1 calc R U . . .
H24 H 0.2024 0.4886 0.1297 0.154 Uiso 1 1 calc R U . . .
H25 H 0.2309 0.5642 0.0893 0.154 Uiso 1 1 calc R U . . .
C45 C -0.0116(4) 0.1345(5) 0.8604(5) 0.097(3) Uani 1 1 d . . . . .
H26 H -0.0412 0.1415 0.9019 0.145 Uiso 1 1 calc R U . . .
H27 H 0.0281 0.1212 0.8822 0.145 Uiso 1 1 calc R U . . .
H28 H -0.0252 0.0921 0.8267 0.145 Uiso 1 1 calc R U . . .
C46 C 0.1054(5) 0.3791(7) 0.5391(10) 0.142(6) Uani 1 1 d . . . . .
C47 C 0.1533(3) 0.4156(6) 0.4176(10) 0.114(4) Uani 1 1 d . U . . .
C48 C 0.1376(4) 0.4346(9) 0.3432(10) 0.137(6) Uani 1 1 d . . . . .
C49 C 0.0103(6) 0.3918(11) 0.6204(7) 0.156(7) Uani 1 1 d . . . . .
C50 C 0.1526(4) 0.5142(11) 0.3306(5) 0.128(5) Uani 1 1 d . . . . .
C51 C 0.1456(3) 0.6392(5) 0.5000(5) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.1476(3) 0.5789(6) 0.5514(4) 0.079(3) Uani 1 1 d . . . . .
C53 C 0.0984(4) 0.6368(9) 0.3046(7) 0.102(4) Uani 1 1 d . . . . .
C54 C 0.1222(4) 0.6682(6) 0.3705(8) 0.109(4) Uani 1 1 d . . . . .
C55 C 0.0976(5) 0.6961(6) 0.5004(10) 0.125(5) Uani 1 1 d . . . . .
C56 C 0.1614(3) 0.5015(6) 0.5274(6) 0.088(3) Uani 1 1 d . . . . .
C57 C 0.0263(4) 0.4708(9) 0.6396(4) 0.145(8) Uani 1 1 d . . . . .
C58 C 0.0852(6) 0.4956(11) 0.6215(5) 0.140(6) Uani 1 1 d . . . . .
C59 C 0.0831(5) 0.7138(5) 0.4161(10) 0.117(4) Uani 1 1 d . . . . .
C60 C -0.0009(6) 0.3088(9) 0.3290(11) 0.146(7) Uani 1 1 d . . . . .
C61 C 0.0868(6) 0.3950(12) 0.3047(11) 0.168(8) Uani 1 1 d . . . . .
C62 C 0.0490(6) 0.4437(16) 0.2562(8) 0.184(10) Uani 1 1 d . . . . .
C63 C 0.1148(5) 0.5578(13) 0.2830(6) 0.147(6) Uani 1 1 d . . . . .
C64 C 0.1606(3) 0.6255(6) 0.4218(5) 0.078(2) Uani 1 1 d . . . . .
C65 C 0.0147(3) 0.2726(6) 0.8678(4) 0.095(3) Uani 1 1 d . . . . .
H29 H 0.0176 0.3224 0.8404 0.142 Uiso 1 1 calc R U . . .
H30 H 0.0547 0.2584 0.8882 0.142 Uiso 1 1 calc R U . . .
H31 H -0.0144 0.2776 0.9100 0.142 Uiso 1 1 calc R U . . .
C66 C 0.2112(5) 0.5733(5) 0.8892(5) 0.111(4) Uani 1 1 d . . . . .
H32 H 0.2132 0.6174 0.8535 0.167 Uiso 1 1 calc R U . . .
H33 H 0.2523 0.5531 0.8984 0.167 Uiso 1 1 calc R U . . .
H34 H 0.1934 0.5909 0.9377 0.167 Uiso 1 1 calc R U . . .
C67 C 0.1159(4) 0.3584(6) 0.4601(11) 0.131(5) Uani 1 1 d . U . . .
C68 C 0.1227(4) 0.4475(8) 0.5721(8) 0.120(5) Uani 1 1 d . . . . .
C69 C -0.0696(3) 0.2308(5) 0.7847(4) 0.077(2) Uani 1 1 d . . . . .
H35 H -0.0970 0.2394 0.8281 0.116 Uiso 1 1 calc R U . . .
H36 H -0.0849 0.1876 0.7534 0.116 Uiso 1 1 calc R U . . .
H37 H -0.0674 0.2784 0.7536 0.116 Uiso 1 1 calc R U . . .
C70 C 0.1510(6) 0.2474(14) 0.0550(8) 0.088(8) Uani 0.557(19) 1 d . U P A 1
H38 H 0.1341 0.2641 0.0057 0.131 Uiso 0.557(19) 1 calc R U P A 1
H39 H 0.1801 0.2049 0.0467 0.131 Uiso 0.557(19) 1 calc R U P A 1
H40 H 0.1717 0.2917 0.0794 0.131 Uiso 0.557(19) 1 calc R U P A 1
C71 C 0.0219(6) 0.2791(5) 0.4485(14) 0.164(8) Uani 1 1 d . U . . .
C72 C -0.0530(5) 0.3063(7) 0.5454(10) 0.155(6) Uani 1 1 d . U . . .
C73 C 0.0411(9) 0.2481(16) 0.1088(10) 0.092(8) Uani 0.557(19) 1 d . U P A 1
H41 H 0.0404 0.2981 0.1363 0.137 Uiso 0.557(19) 1 calc R U P A 1
H42 H 0.0161 0.2099 0.1363 0.137 Uiso 0.557(19) 1 calc R U P A 1
H43 H 0.0249 0.2555 0.0571 0.137 Uiso 0.557(19) 1 calc R U P A 1
C74 C 0.3422(6) 0.5560(6) 0.1287(5) 0.149(6) Uani 1 1 d . . . . .
H44 H 0.3829 0.5339 0.1364 0.223 Uiso 1 1 calc R U . . .
H45 H 0.3355 0.5987 0.1651 0.223 Uiso 1 1 calc R U . . .
H46 H 0.3389 0.5761 0.0763 0.223 Uiso 1 1 calc R U . . .
C75 C 0.0371(5) 0.6475(10) 0.2829(7) 0.135(6) Uani 1 1 d . . . . .
C76 C 0.0627(6) 0.5244(11) 0.2487(5) 0.141(6) Uani 1 1 d . . . . .
C77 C 0.0255(6) 0.7247(6) 0.3963(13) 0.167(8) Uani 1 1 d . . . . .
C78 C 0.0633(5) 0.3318(9) 0.3448(13) 0.157(8) Uani 1 1 d . . . . .
C79 C 0.0764(4) 0.3135(5) 0.4257(13) 0.150(6) Uani 1 1 d . U . . .
C80 C -0.0104(5) 0.4199(11) 0.2481(5) 0.152(7) Uani 1 1 d . . . . .
C81 C -0.0974(6) 0.4255(9) 0.6081(5) 0.128(5) Uani 1 1 d . U . . .
C82 C 0.0920(10) 0.1303(11) 0.0678(9) 0.101(7) Uani 0.557(19) 1 d . U P A 1
H47 H 0.0646 0.1332 0.0236 0.152 Uiso 0.557(19) 1 calc R U P A 1
H48 H 0.0742 0.0962 0.1069 0.152 Uiso 0.557(19) 1 calc R U P A 1
H49 H 0.1313 0.1089 0.0516 0.152 Uiso 0.557(19) 1 calc R U P A 1
C83 C 0.1090(15) 0.3182(11) 0.0902(11) 0.129(14) Uani 0.443(19) 1 d . U P A 2
H50 H 0.1474 0.3292 0.0638 0.194 Uiso 0.443(19) 1 calc R U P A 2
H51 H 0.1086 0.3450 0.1398 0.194 Uiso 0.443(19) 1 calc R U P A 2
H52 H 0.0749 0.3368 0.0590 0.194 Uiso 0.443(19) 1 calc R U P A 2
C84 C 0.1344(13) 0.1846(18) 0.0470(12) 0.109(11) Uani 0.443(19) 1 d . U P A 2
H53 H 0.1652 0.1501 0.0695 0.163 Uiso 0.443(19) 1 calc R U P A 2
H54 H 0.1545 0.2244 0.0155 0.163 Uiso 0.443(19) 1 calc R U P A 2
H55 H 0.1067 0.1537 0.0151 0.163 Uiso 0.443(19) 1 calc R U P A 2
C85 C 0.0377(13) 0.203(4) 0.0832(17) 0.20(3) Uani 0.443(19) 1 d . U P A 2
H56 H 0.0106 0.2268 0.1213 0.297 Uiso 0.443(19) 1 calc R U P A 2
H57 H 0.0290 0.2255 0.0327 0.297 Uiso 0.443(19) 1 calc R U P A 2
H58 H 0.0314 0.1466 0.0820 0.297 Uiso 0.443(19) 1 calc R U P A 2


_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
P1 O6 1.477(3) . ?
P1 C3 1.783(5) . ?
P1 C15 1.786(5) . ?
P1 C2 1.793(4) . ?
P2 O3 1.478(3) . ?
P2 C17 1.789(5) . ?
P2 C6 1.794(5) . ?
P2 C1 1.797(5) . ?
O1 C10 1.362(6) . ?
O1 C5 1.399(6) . ?
Cl1 C37 1.730(9) . ?
O2 C13 1.375(5) . ?
O2 C4 1.390(6) . ?
Cl2 C37 1.741(8) . ?
O4 C12 1.380(6) . ?
O4 C14 1.396(6) . ?
O5 C9 1.381(5) . ?
O5 C19 1.409(6) . ?
C1 C9 1.370(7) . ?
C1 C10 1.408(6) . ?
C2 C13 1.392(6) . ?
C2 C12 1.397(6) . ?
C3 C4 1.393(6) . ?
C3 C7 1.411(6) . ?
C4 C20 1.387(6) . ?
C5 C30 1.381(7) . ?
C5 C6 1.391(7) . ?
C6 C8 1.411(7) . ?
C7 C22 1.367(6) . ?
C7 H1 0.9500 . ?
C8 C21 1.395(7) . ?
C8 H2 0.9500 . ?
C9 C12 1.398(7) . ?
C10 C13 1.393(7) . ?
C11 C29 1.370(8) . ?
C11 C14 1.377(7) . ?
C11 H3 0.9500 . ?
C14 C15 1.393(7) . ?
C15 C18 1.408(7) . ?
C16 C20 1.389(7) . ?
C16 C22 1.399(7) . ?
C16 H4 0.9500 . ?
C17 C19 1.386(7) . ?
C17 C24 1.408(7) . ?
C18 C27 1.391(7) . ?
C18 H5 0.9500 . ?
C19 C32 1.392(7) . ?
C20 H6 0.9500 . ?
C21 C26 1.410(7) . ?
C21 C35 1.529(8) . ?
C22 C25 1.541(7) . ?
C23 C28 1.389(8) . ?
C23 C24 1.389(7) . ?
C23 C31 1.538(8) . ?
C24 H7 0.9500 . ?
C25 C74 1.479(9) . ?
C25 C42 1.522(8) . ?
C25 C44 1.524(9) . ?
C26 C30 1.370(7) . ?
C26 H8 0.9500 . ?
C27 C29 1.404(8) . ?
C27 C34 1.541(8) . ?
C28 C32 1.385(8) . ?
C28 H9 0.9500 . ?
C29 H10 0.9500 . ?
C30 H11 0.9500 . ?
C31 C65 1.487(10) . ?
C31 C69 1.519(8) . ?
C31 C45 1.537(9) . ?
C32 H12 0.9500 . ?
Cl3 C37 1.763(9) . ?
C33 C81 1.372(17) . ?
C33 C49 1.425(14) . ?
C33 C72 1.54(2) . ?
C34 C84 1.37(2) . ?
C34 C73 1.427(18) . ?
C34 C70 1.451(14) . ?
C34 C85 1.49(3) . ?
C34 C82 1.680(18) . ?
C34 C83 1.699(19) . ?
C35 C40 1.505(10) . ?
C35 C66 1.517(9) . ?
C35 C39 1.525(9) . ?
C36 C56 1.307(12) . ?
C36 C38 1.457(11) . ?
C36 C47 1.473(12) . ?
C37 H13 1.0000 . ?
C38 C64 1.392(11) . ?
C38 C50 1.447(12) . ?
C39 H14 0.9800 . ?
C39 H15 0.9800 . ?
C39 H16 0.9800 . ?
C40 H17 0.9800 . ?
C40 H18 0.9800 . ?
C40 H19 0.9800 . ?
C41 C43 1.40(2) . ?
C41 C72 1.453(18) . ?
C41 C71 1.46(2) . ?
C42 H20 0.9800 . ?
C42 H21 0.9800 . ?
C42 H22 0.9800 . ?
C43 C49 1.40(2) . ?
C43 C46 1.494(17) . ?
C44 H23 0.9800 . ?
C44 H24 0.9800 . ?
C44 H25 0.9800 . ?
C45 H26 0.9800 . ?
C45 H27 0.9800 . ?
C45 H28 0.9800 . ?
C46 C68 1.359(17) . ?
C46 C67 1.444(18) . ?
C47 C48 1.384(17) . ?
C47 C67 1.479(17) . ?
C48 C50 1.418(18) . ?
C48 C61 1.470(17) . ?
C49 C57 1.44(2) . ?
C50 C63 1.391(18) . ?
C51 C52 1.367(11) . ?
C51 C64 1.425(11) . ?
C51 C55 1.434(13) . ?
C52 C56 1.422(13) . ?
C52 C81 1.486(13) 2_565 ?
C53 C54 1.374(15) . ?
C53 C75 1.411(13) . ?
C53 C63 1.448(17) . ?
C54 C59 1.409(16) . ?
C54 C64 1.432(12) . ?
C55 C72 1.259(15) 2_565 ?
C55 C59 1.537(16) . ?
C56 C68 1.479(13) . ?
C57 C58 1.398(14) . ?
C57 C57 1.53(3) 2_565 ?
C58 C81 1.395(18) 2_565 ?
C58 C68 1.449(18) . ?
C59 C77 1.325(16) . ?
C60 C75 1.36(2) 2_565 ?
C60 C77 1.42(2) 2_565 ?
C60 C78 1.492(17) . ?
C61 C78 1.39(2) . ?
C61 C62 1.45(3) . ?
C62 C80 1.374(14) . ?
C62 C76 1.42(2) . ?
C63 C76 1.414(16) . ?
C65 H29 0.9800 . ?
C65 H30 0.9800 . ?
C65 H31 0.9800 . ?
C66 H32 0.9800 . ?
C66 H33 0.9800 . ?
C66 H34 0.9800 . ?
C67 C79 1.305(14) . ?
C69 H35 0.9800 . ?
C69 H36 0.9800 . ?
C69 H37 0.9800 . ?
C70 H38 0.9800 . ?
C70 H39 0.9800 . ?
C70 H40 0.9800 . ?
C71 C77 1.39(2) 2_565 ?
C71 C79 1.393(18) . ?
C72 C55 1.259(15) 2_565 ?
C73 H41 0.9800 . ?
C73 H42 0.9800 . ?
C73 H43 0.9800 . ?
C74 H44 0.9800 . ?
C74 H45 0.9800 . ?
C74 H46 0.9800 . ?
C75 C60 1.36(2) 2_565 ?
C75 C80 1.43(2) 2_565 ?
C76 C80 1.49(2) 2_565 ?
C77 C71 1.39(2) 2_565 ?
C77 C60 1.42(2) 2_565 ?
C78 C79 1.48(2) . ?
C80 C75 1.43(2) 2_565 ?
C80 C76 1.49(2) 2_565 ?
C81 C58 1.395(18) 2_565 ?
C81 C52 1.486(13) 2_565 ?
C82 H47 0.9800 . ?
C82 H48 0.9800 . ?
C82 H49 0.9800 . ?
C83 H50 0.9800 . ?
C83 H51 0.9800 . ?
C83 H52 0.9800 . ?
C84 H53 0.9800 . ?
C84 H54 0.9800 . ?
C84 H55 0.9800 . ?
C85 H56 0.9800 . ?
C85 H57 0.9800 . ?
C85 H58 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
O6 P1 C3 114.7(2) . . ?
O6 P1 C15 112.5(2) . . ?
C3 P1 C15 113.2(2) . . ?
O6 P1 C2 117.1(2) . . ?
C3 P1 C2 99.0(2) . . ?
C15 P1 C2 98.7(2) . . ?
O3 P2 C17 112.3(2) . . ?
O3 P2 C6 113.8(2) . . ?
C17 P2 C6 114.0(2) . . ?
O3 P2 C1 116.9(2) . . ?
C17 P2 C1 99.0(2) . . ?
C6 P2 C1 99.4(2) . . ?
C10 O1 C5 120.1(4) . . ?
C13 O2 C4 120.3(3) . . ?
C12 O4 C14 119.8(4) . . ?
C9 O5 C19 119.3(4) . . ?
C9 C1 C10 120.4(4) . . ?
C9 C1 P2 120.4(4) . . ?
C10 C1 P2 119.2(4) . . ?
C13 C2 C12 119.7(4) . . ?
C13 C2 P1 121.3(3) . . ?
C12 C2 P1 119.0(4) . . ?
C4 C3 C7 117.5(4) . . ?
C4 C3 P1 119.5(4) . . ?
C7 C3 P1 122.9(4) . . ?
C20 C4 O2 114.2(4) . . ?
C20 C4 C3 120.9(4) . . ?
O2 C4 C3 124.9(4) . . ?
C30 C5 C6 120.6(5) . . ?
C30 C5 O1 114.9(4) . . ?
C6 C5 O1 124.5(4) . . ?
C5 C6 C8 117.9(4) . . ?
C5 C6 P2 118.6(4) . . ?
C8 C6 P2 123.3(4) . . ?
C22 C7 C3 123.5(4) . . ?
C22 C7 H1 118.2 . . ?
C3 C7 H1 118.2 . . ?
C21 C8 C6 122.8(5) . . ?
C21 C8 H2 118.6 . . ?
C6 C8 H2 118.6 . . ?
C1 C9 O5 123.8(4) . . ?
C1 C9 C12 120.4(4) . . ?
O5 C9 C12 115.8(4) . . ?
O1 C10 C13 117.4(4) . . ?
O1 C10 C1 123.6(4) . . ?
C13 C10 C1 119.0(4) . . ?
C29 C11 C14 120.3(5) . . ?
C29 C11 H3 119.9 . . ?
C14 C11 H3 119.9 . . ?
O4 C12 C2 122.6(4) . . ?
O4 C12 C9 117.8(4) . . ?
C2 C12 C9 119.6(4) . . ?
O2 C13 C2 122.8(4) . . ?
O2 C13 C10 116.8(4) . . ?
C2 C13 C10 120.4(4) . . ?
C11 C14 C15 121.2(5) . . ?
C11 C14 O4 115.3(4) . . ?
C15 C14 O4 123.4(4) . . ?
C14 C15 C18 117.2(4) . . ?
C14 C15 P1 118.4(4) . . ?
C18 C15 P1 123.9(4) . . ?
C20 C16 C22 122.4(5) . . ?
C20 C16 H4 118.8 . . ?
C22 C16 H4 118.8 . . ?
C19 C17 C24 117.6(4) . . ?
C19 C17 P2 118.3(4) . . ?
C24 C17 P2 123.7(4) . . ?
C27 C18 C15 122.7(5) . . ?
C27 C18 H5 118.6 . . ?
C15 C18 H5 118.6 . . ?
C17 C19 C32 121.6(5) . . ?
C17 C19 O5 125.1(4) . . ?
C32 C19 O5 113.3(5) . . ?
C4 C20 C16 119.0(5) . . ?
C4 C20 H6 120.5 . . ?
C16 C20 H6 120.5 . . ?
C8 C21 C26 116.2(5) . . ?
C8 C21 C35 121.8(5) . . ?
C26 C21 C35 122.0(5) . . ?
C7 C22 C16 116.6(4) . . ?
C7 C22 C25 122.0(4) . . ?
C16 C22 C25 121.4(4) . . ?
C28 C23 C24 118.0(5) . . ?
C28 C23 C31 120.4(5) . . ?
C24 C23 C31 121.5(5) . . ?
C23 C24 C17 122.1(5) . . ?
C23 C24 H7 119.0 . . ?
C17 C24 H7 119.0 . . ?
C74 C25 C42 107.9(7) . . ?
C74 C25 C44 109.3(7) . . ?
C42 C25 C44 109.8(6) . . ?
C74 C25 C22 111.4(5) . . ?
C42 C25 C22 111.5(5) . . ?
C44 C25 C22 107.0(5) . . ?
C30 C26 C21 122.1(5) . . ?
C30 C26 H8 119.0 . . ?
C21 C26 H8 119.0 . . ?
C18 C27 C29 117.0(5) . . ?
C18 C27 C34 122.1(5) . . ?
C29 C27 C34 120.9(5) . . ?
C32 C28 C23 121.7(5) . . ?
C32 C28 H9 119.2 . . ?
C23 C28 H9 119.2 . . ?
C11 C29 C27 121.5(5) . . ?
C11 C29 H10 119.3 . . ?
C27 C29 H10 119.3 . . ?
C26 C30 C5 120.4(5) . . ?
C26 C30 H11 119.8 . . ?
C5 C30 H11 119.8 . . ?
C65 C31 C69 109.7(6) . . ?
C65 C31 C45 107.2(6) . . ?
C69 C31 C45 107.6(6) . . ?
C65 C31 C23 113.0(5) . . ?
C69 C31 C23 110.5(5) . . ?
C45 C31 C23 108.5(5) . . ?
C28 C32 C19 119.0(5) . . ?
C28 C32 H12 120.5 . . ?
C19 C32 H12 120.5 . . ?
C81 C33 C49 121.9(15) . . ?
C81 C33 C72 118.8(10) . . ?
C49 C33 C72 108.1(14) . . ?
C73 C34 C70 128.5(14) . . ?
C84 C34 C85 103(2) . . ?
C84 C34 C27 116.5(11) . . ?
C73 C34 C27 106.9(8) . . ?
C70 C34 C27 112.9(6) . . ?
C85 C34 C27 118.8(12) . . ?
C73 C34 C82 101.7(12) . . ?
C70 C34 C82 99.7(12) . . ?
C27 C34 C82 103.2(8) . . ?
C84 C34 C83 106.8(17) . . ?
C85 C34 C83 104(2) . . ?
C27 C34 C83 106.6(7) . . ?
C40 C35 C66 107.4(7) . . ?
C40 C35 C39 109.9(6) . . ?
C66 C35 C39 106.8(6) . . ?
C40 C35 C21 109.0(5) . . ?
C66 C35 C21 111.3(6) . . ?
C39 C35 C21 112.4(5) . . ?
C56 C36 C38 119.6(8) . . ?
C56 C36 C47 121.1(11) . . ?
C38 C36 C47 107.5(9) . . ?
Cl1 C37 Cl2 111.3(5) . . ?
Cl1 C37 Cl3 112.0(4) . . ?
Cl2 C37 Cl3 111.0(6) . . ?
Cl1 C37 H13 107.4 . . ?
Cl2 C37 H13 107.4 . . ?
Cl3 C37 H13 107.4 . . ?
C64 C38 C50 122.5(10) . . ?
C64 C38 C36 120.5(7) . . ?
C50 C38 C36 104.9(9) . . ?
C35 C39 H14 109.5 . . ?
C35 C39 H15 109.5 . . ?
H14 C39 H15 109.5 . . ?
C35 C39 H16 109.5 . . ?
H14 C39 H16 109.5 . . ?
H15 C39 H16 109.5 . . ?
C35 C40 H17 109.5 . . ?
C35 C40 H18 109.5 . . ?
H17 C40 H18 109.5 . . ?
C35 C40 H19 109.5 . . ?
H17 C40 H19 109.5 . . ?
H18 C40 H19 109.5 . . ?
C43 C41 C72 112.3(16) . . ?
C43 C41 C71 123.8(14) . . ?
C72 C41 C71 111.5(14) . . ?
C25 C42 H20 109.5 . . ?
C25 C42 H21 109.5 . . ?
H20 C42 H21 109.5 . . ?
C25 C42 H22 109.5 . . ?
H20 C42 H22 109.5 . . ?
H21 C42 H22 109.5 . . ?
C41 C43 C49 108.9(13) . . ?
C41 C43 C46 120.1(17) . . ?
C49 C43 C46 122.2(15) . . ?
C25 C44 H23 109.5 . . ?
C25 C44 H24 109.5 . . ?
H23 C44 H24 109.5 . . ?
C25 C44 H25 109.5 . . ?
H23 C44 H25 109.5 . . ?
H24 C44 H25 109.5 . . ?
C31 C45 H26 109.5 . . ?
C31 C45 H27 109.5 . . ?
H26 C45 H27 109.5 . . ?
C31 C45 H28 109.5 . . ?
H26 C45 H28 109.5 . . ?
H27 C45 H28 109.5 . . ?
C68 C46 C67 125.0(12) . . ?
C68 C46 C43 112.7(16) . . ?
C67 C46 C43 114.5(13) . . ?
C48 C47 C36 108.6(11) . . ?
C48 C47 C67 119.2(11) . . ?
C36 C47 C67 120.1(12) . . ?
C47 C48 C50 108.3(10) . . ?
C47 C48 C61 120.7(17) . . ?
C50 C48 C61 123.2(17) . . ?
C43 C49 C33 109.1(16) . . ?
C43 C49 C57 120.4(11) . . ?
C33 C49 C57 120.5(16) . . ?
C63 C50 C48 118.0(13) . . ?
C63 C50 C38 119.1(15) . . ?
C48 C50 C38 110.5(11) . . ?
C52 C51 C64 119.9(8) . . ?
C52 C51 C55 122.2(10) . . ?
C64 C51 C55 106.6(10) . . ?
C51 C52 C56 121.0(8) . . ?
C51 C52 C81 116.9(10) . 2_565 ?
C56 C52 C81 107.9(10) . 2_565 ?
C54 C53 C75 122.5(14) . . ?
C54 C53 C63 119.2(10) . . ?
C75 C53 C63 106.8(13) . . ?
C53 C54 C59 117.3(11) . . ?
C53 C54 C64 123.4(11) . . ?
C59 C54 C64 106.8(12) . . ?
C72 C55 C51 123.6(15) 2_565 . ?
C72 C55 C59 116.2(14) 2_565 . ?
C51 C55 C59 106.5(10) . . ?
C36 C56 C52 121.0(9) . . ?
C36 C56 C68 121.3(11) . . ?
C52 C56 C68 107.6(11) . . ?
C58 C57 C49 117.4(14) . . ?
C58 C57 C57 120.1(16) . 2_565 ?
C49 C57 C57 115.4(12) . 2_565 ?
C81 C58 C57 120.6(17) 2_565 . ?
C81 C58 C68 109.9(11) 2_565 . ?
C57 C58 C68 119.2(13) . . ?
C77 C59 C54 120.9(16) . . ?
C77 C59 C55 118.5(15) . . ?
C54 C59 C55 107.8(10) . . ?
C75 C60 C77 119.4(13) 2_565 2_565 ?
C75 C60 C78 121.4(17) 2_565 . ?
C77 C60 C78 108.3(18) 2_565 . ?
C78 C61 C62 122.1(15) . . ?
C78 C61 C48 114(2) . . ?
C62 C61 C48 116.0(18) . . ?
C80 C62 C76 119(2) . . ?
C80 C62 C61 116(2) . . ?
C76 C62 C61 119.5(14) . . ?
C50 C63 C76 121.3(17) . . ?
C50 C63 C53 119.5(12) . . ?
C76 C63 C53 106.6(14) . . ?
C38 C64 C51 117.9(8) . . ?
C38 C64 C54 116.3(9) . . ?
C51 C64 C54 112.3(10) . . ?
C31 C65 H29 109.5 . . ?
C31 C65 H30 109.5 . . ?
H29 C65 H30 109.5 . . ?
C31 C65 H31 109.5 . . ?
H29 C65 H31 109.5 . . ?
H30 C65 H31 109.5 . . ?
C35 C66 H32 109.5 . . ?
C35 C66 H33 109.5 . . ?
H32 C66 H33 109.5 . . ?
C35 C66 H34 109.5 . . ?
H32 C66 H34 109.5 . . ?
H33 C66 H34 109.5 . . ?
C79 C67 C46 118.6(15) . . ?
C79 C67 C47 121.9(16) . . ?
C46 C67 C47 114.0(10) . . ?
C46 C68 C58 125.6(12) . . ?
C46 C68 C56 118.3(14) . . ?
C58 C68 C56 106.7(11) . . ?
C31 C69 H35 109.5 . . ?
C31 C69 H36 109.5 . . ?
H35 C69 H36 109.5 . . ?
C31 C69 H37 109.5 . . ?
H35 C69 H37 109.5 . . ?
H36 C69 H37 109.5 . . ?
C34 C70 H38 109.5 . . ?
C34 C70 H39 109.5 . . ?
H38 C70 H39 109.5 . . ?
C34 C70 H40 109.5 . . ?
H38 C70 H40 109.5 . . ?
H39 C70 H40 109.5 . . ?
C77 C71 C79 119(2) 2_565 . ?
C77 C71 C41 121.8(15) 2_565 . ?
C79 C71 C41 109.0(16) . . ?
C55 C72 C41 129.3(18) 2_565 . ?
C55 C72 C33 118.3(14) 2_565 . ?
C41 C72 C33 101.6(11) . . ?
C34 C73 H41 109.5 . . ?
C34 C73 H42 109.5 . . ?
H41 C73 H42 109.5 . . ?
C34 C73 H43 109.5 . . ?
H41 C73 H43 109.5 . . ?
H42 C73 H43 109.5 . . ?
C25 C74 H44 109.5 . . ?
C25 C74 H45 109.5 . . ?
H44 C74 H45 109.5 . . ?
C25 C74 H46 109.5 . . ?
H44 C74 H46 109.5 . . ?
H45 C74 H46 109.5 . . ?
C60 C75 C53 118.2(15) 2_565 . ?
C60 C75 C80 117.0(12) 2_565 2_565 ?
C53 C75 C80 113.7(15) . 2_565 ?
C63 C76 C62 121.7(17) . . ?
C63 C76 C80 111.7(15) . 2_565 ?
C62 C76 C80 117.2(13) . 2_565 ?
C59 C77 C71 123(2) . 2_565 ?
C59 C77 C60 121.7(17) . 2_565 ?
C71 C77 C60 103.9(14) 2_565 2_565 ?
C61 C78 C79 125.3(13) . . ?
C61 C78 C60 117.6(18) . . ?
C79 C78 C60 107.8(17) . . ?
C67 C79 C71 134(2) . . ?
C67 C79 C78 116.4(15) . . ?
C71 C79 C78 101.3(14) . . ?
C62 C80 C75 126(2) . 2_565 ?
C62 C80 C76 122.8(17) . 2_565 ?
C75 C80 C76 101.2(10) 2_565 2_565 ?
C33 C81 C58 121.2(13) . 2_565 ?
C33 C81 C52 120.1(12) . 2_565 ?
C58 C81 C52 107.7(13) 2_565 2_565 ?
C34 C82 H47 109.5 . . ?
C34 C82 H48 109.5 . . ?
H47 C82 H48 109.5 . . ?
C34 C82 H49 109.5 . . ?
H47 C82 H49 109.5 . . ?
H48 C82 H49 109.5 . . ?
C34 C83 H50 109.5 . . ?
C34 C83 H51 109.5 . . ?
H50 C83 H51 109.5 . . ?
C34 C83 H52 109.5 . . ?
H50 C83 H52 109.5 . . ?
H51 C83 H52 109.5 . . ?
C34 C84 H53 109.5 . . ?
C34 C84 H54 109.5 . . ?
H53 C84 H54 109.5 . . ?
C34 C84 H55 109.5 . . ?
H53 C84 H55 109.5 . . ?
H54 C84 H55 109.5 . . ?
C34 C85 H56 109.5 . . ?
C34 C85 H57 109.5 . . ?
H56 C85 H57 109.5 . . ?
C34 C85 H58 109.5 . . ?
H56 C85 H58 109.5 . . ?
H57 C85 H58 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
O3 P2 C1 C9 89.9(4) . . . . ?
C17 P2 C1 C9 -30.9(4) . . . . ?
C6 P2 C1 C9 -147.2(4) . . . . ?
O3 P2 C1 C10 -92.8(4) . . . . ?
C17 P2 C1 C10 146.4(4) . . . . ?
C6 P2 C1 C10 30.1(4) . . . . ?
O6 P1 C2 C13 96.2(4) . . . . ?
C3 P1 C2 C13 -27.6(4) . . . . ?
C15 P1 C2 C13 -142.9(4) . . . . ?
O6 P1 C2 C12 -87.0(4) . . . . ?
C3 P1 C2 C12 149.3(4) . . . . ?
C15 P1 C2 C12 33.9(4) . . . . ?
O6 P1 C3 C4 -99.7(4) . . . . ?
C15 P1 C3 C4 129.4(4) . . . . ?
C2 P1 C3 C4 25.8(4) . . . . ?
O6 P1 C3 C7 75.4(4) . . . . ?
C15 P1 C3 C7 -55.6(4) . . . . ?
C2 P1 C3 C7 -159.2(4) . . . . ?
C13 O2 C4 C20 153.4(4) . . . . ?
C13 O2 C4 C3 -28.1(6) . . . . ?
C7 C3 C4 C20 0.6(7) . . . . ?
P1 C3 C4 C20 176.0(4) . . . . ?
C7 C3 C4 O2 -177.8(4) . . . . ?
P1 C3 C4 O2 -2.4(6) . . . . ?
C10 O1 C5 C30 -150.4(4) . . . . ?
C10 O1 C5 C6 30.0(7) . . . . ?
C30 C5 C6 C8 -1.5(7) . . . . ?
O1 C5 C6 C8 178.1(4) . . . . ?
C30 C5 C6 P2 -176.3(4) . . . . ?
O1 C5 C6 P2 3.3(6) . . . . ?
O3 P2 C6 C5 96.4(4) . . . . ?
C17 P2 C6 C5 -133.0(4) . . . . ?
C1 P2 C6 C5 -28.7(4) . . . . ?
O3 P2 C6 C8 -78.0(5) . . . . ?
C17 P2 C6 C8 52.6(5) . . . . ?
C1 P2 C6 C8 156.8(4) . . . . ?
C4 C3 C7 C22 -2.9(7) . . . . ?
P1 C3 C7 C22 -178.0(4) . . . . ?
C5 C6 C8 C21 2.9(8) . . . . ?
P2 C6 C8 C21 177.4(4) . . . . ?
C10 C1 C9 O5 -171.3(4) . . . . ?
P2 C1 C9 O5 6.0(6) . . . . ?
C10 C1 C9 C12 6.1(6) . . . . ?
P2 C1 C9 C12 -176.6(3) . . . . ?
C19 O5 C9 C1 26.7(6) . . . . ?
C19 O5 C9 C12 -150.8(4) . . . . ?
C5 O1 C10 C13 149.2(4) . . . . ?
C5 O1 C10 C1 -28.4(6) . . . . ?
C9 C1 C10 O1 171.7(4) . . . . ?
P2 C1 C10 O1 -5.6(6) . . . . ?
C9 C1 C10 C13 -5.8(7) . . . . ?
P2 C1 C10 C13 176.8(3) . . . . ?
C14 O4 C12 C2 -31.0(6) . . . . ?
C14 O4 C12 C9 146.0(4) . . . . ?
C13 C2 C12 O4 170.2(4) . . . . ?
P1 C2 C12 O4 -6.7(6) . . . . ?
C13 C2 C12 C9 -6.8(7) . . . . ?
P1 C2 C12 C9 176.3(3) . . . . ?
C1 C9 C12 O4 -176.9(4) . . . . ?
O5 C9 C12 O4 0.7(6) . . . . ?
C1 C9 C12 C2 0.2(7) . . . . ?
O5 C9 C12 C2 177.8(4) . . . . ?
C4 O2 C13 C2 26.2(6) . . . . ?
C4 O2 C13 C10 -152.5(4) . . . . ?
C12 C2 C13 O2 -171.6(4) . . . . ?
P1 C2 C13 O2 5.2(6) . . . . ?
C12 C2 C13 C10 7.0(7) . . . . ?
P1 C2 C13 C10 -176.1(4) . . . . ?
O1 C10 C13 O2 0.2(6) . . . . ?
C1 C10 C13 O2 177.9(4) . . . . ?
O1 C10 C13 C2 -178.5(4) . . . . ?
C1 C10 C13 C2 -0.8(7) . . . . ?
C29 C11 C14 C15 -2.1(8) . . . . ?
C29 C11 C14 O4 -179.5(5) . . . . ?
C12 O4 C14 C11 -150.4(4) . . . . ?
C12 O4 C14 C15 32.3(6) . . . . ?
C11 C14 C15 C18 0.3(7) . . . . ?
O4 C14 C15 C18 177.5(4) . . . . ?
C11 C14 C15 P1 -172.4(4) . . . . ?
O4 C14 C15 P1 4.8(6) . . . . ?
O6 P1 C15 C14 91.4(4) . . . . ?
C3 P1 C15 C14 -136.6(4) . . . . ?
C2 P1 C15 C14 -32.8(4) . . . . ?
O6 P1 C15 C18 -80.7(5) . . . . ?
C3 P1 C15 C18 51.3(5) . . . . ?
C2 P1 C15 C18 155.1(4) . . . . ?
O3 P2 C17 C19 -93.6(4) . . . . ?
C6 P2 C17 C19 135.0(4) . . . . ?
C1 P2 C17 C19 30.4(4) . . . . ?
O3 P2 C17 C24 78.5(4) . . . . ?
C6 P2 C17 C24 -52.8(5) . . . . ?
C1 P2 C17 C24 -157.4(4) . . . . ?
C14 C15 C18 C27 0.8(7) . . . . ?
P1 C15 C18 C27 173.1(4) . . . . ?
C24 C17 C19 C32 -0.9(7) . . . . ?
P2 C17 C19 C32 171.7(4) . . . . ?
C24 C17 C19 O5 -179.3(4) . . . . ?
P2 C17 C19 O5 -6.6(6) . . . . ?
C9 O5 C19 C17 -26.5(7) . . . . ?
C9 O5 C19 C32 155.1(4) . . . . ?
O2 C4 C20 C16 179.4(4) . . . . ?
C3 C4 C20 C16 0.8(7) . . . . ?
C22 C16 C20 C4 -0.2(8) . . . . ?
C6 C8 C21 C26 -2.3(8) . . . . ?
C6 C8 C21 C35 176.6(5) . . . . ?
C3 C7 C22 C16 3.4(7) . . . . ?
C3 C7 C22 C25 -176.5(5) . . . . ?
C20 C16 C22 C7 -1.8(8) . . . . ?
C20 C16 C22 C25 178.1(5) . . . . ?
C28 C23 C24 C17 1.1(7) . . . . ?
C31 C23 C24 C17 180.0(5) . . . . ?
C19 C17 C24 C23 0.0(7) . . . . ?
P2 C17 C24 C23 -172.2(4) . . . . ?
C7 C22 C25 C74 -148.8(7) . . . . ?
C16 C22 C25 C74 31.3(9) . . . . ?
C7 C22 C25 C42 -28.2(7) . . . . ?
C16 C22 C25 C42 151.9(6) . . . . ?
C7 C22 C25 C44 91.8(7) . . . . ?
C16 C22 C25 C44 -88.1(7) . . . . ?
C8 C21 C26 C30 0.2(8) . . . . ?
C35 C21 C26 C30 -178.6(5) . . . . ?
C15 C18 C27 C29 -0.2(8) . . . . ?
C15 C18 C27 C34 179.7(5) . . . . ?
C24 C23 C28 C32 -1.4(8) . . . . ?
C31 C23 C28 C32 179.7(5) . . . . ?
C14 C11 C29 C27 2.7(8) . . . . ?
C18 C27 C29 C11 -1.5(8) . . . . ?
C34 C27 C29 C11 178.5(6) . . . . ?
C21 C26 C30 C5 1.1(8) . . . . ?
C6 C5 C30 C26 -0.4(8) . . . . ?
O1 C5 C30 C26 180.0(5) . . . . ?
C28 C23 C31 C65 -172.4(6) . . . . ?
C24 C23 C31 C65 8.8(8) . . . . ?
C28 C23 C31 C69 -49.0(8) . . . . ?
C24 C23 C31 C69 132.2(6) . . . . ?
C28 C23 C31 C45 68.8(7) . . . . ?
C24 C23 C31 C45 -110.0(7) . . . . ?
C23 C28 C32 C19 0.6(8) . . . . ?
C17 C19 C32 C28 0.7(7) . . . . ?
O5 C19 C32 C28 179.2(4) . . . . ?
C18 C27 C34 C84 70.6(18) . . . . ?
C29 C27 C34 C84 -109.4(18) . . . . ?
C18 C27 C34 C73 -128.7(13) . . . . ?
C29 C27 C34 C73 51.2(14) . . . . ?
C18 C27 C34 C70 17.9(14) . . . . ?
C29 C27 C34 C70 -162.2(12) . . . . ?
C18 C27 C34 C85 -165(3) . . . . ?
C29 C27 C34 C85 15(3) . . . . ?
C18 C27 C34 C82 124.5(9) . . . . ?
C29 C27 C34 C82 -55.6(10) . . . . ?
C18 C27 C34 C83 -48.4(14) . . . . ?
C29 C27 C34 C83 131.5(14) . . . . ?
C8 C21 C35 C40 -94.1(7) . . . . ?
C26 C21 C35 C40 84.7(8) . . . . ?
C8 C21 C35 C66 147.7(7) . . . . ?
C26 C21 C35 C66 -33.5(8) . . . . ?
C8 C21 C35 C39 28.0(8) . . . . ?
C26 C21 C35 C39 -153.2(6) . . . . ?
C56 C36 C38 C64 0.6(10) . . . . ?
C47 C36 C38 C64 143.8(7) . . . . ?
C56 C36 C38 C50 -142.8(7) . . . . ?
C47 C36 C38 C50 0.5(8) . . . . ?
C72 C41 C43 C49 1.5(14) . . . . ?
C71 C41 C43 C49 140.2(13) . . . . ?
C72 C41 C43 C46 -146.8(11) . . . . ?
C71 C41 C43 C46 -8.1(16) . . . . ?
C41 C43 C46 C68 156.0(9) . . . . ?
C49 C43 C46 C68 12.0(15) . . . . ?
C41 C43 C46 C67 5.1(14) . . . . ?
C49 C43 C46 C67 -139.0(14) . . . . ?
C56 C36 C47 C48 140.0(9) . . . . ?
C38 C36 C47 C48 -2.6(9) . . . . ?
C56 C36 C47 C67 -2.2(12) . . . . ?
C38 C36 C47 C67 -144.8(8) . . . . ?
C36 C47 C48 C50 3.6(11) . . . . ?
C67 C47 C48 C50 146.2(9) . . . . ?
C36 C47 C48 C61 -146.5(9) . . . . ?
C67 C47 C48 C61 -3.9(15) . . . . ?
C41 C43 C49 C33 -1.6(13) . . . . ?
C46 C43 C49 C33 146.0(10) . . . . ?
C41 C43 C49 C57 -147.1(9) . . . . ?
C46 C43 C49 C57 0.4(18) . . . . ?
C81 C33 C49 C43 -142.2(13) . . . . ?
C72 C33 C49 C43 1.0(12) . . . . ?
C81 C33 C49 C57 3.3(16) . . . . ?
C72 C33 C49 C57 146.5(11) . . . . ?
C47 C48 C50 C63 -145.2(9) . . . . ?
C61 C48 C50 C63 4.0(16) . . . . ?
C47 C48 C50 C38 -3.4(11) . . . . ?
C61 C48 C50 C38 145.9(9) . . . . ?
C64 C38 C50 C63 0.7(12) . . . . ?
C36 C38 C50 C63 143.1(8) . . . . ?
C64 C38 C50 C48 -140.7(9) . . . . ?
C36 C38 C50 C48 1.7(9) . . . . ?
C64 C51 C52 C56 -3.5(10) . . . . ?
C55 C51 C52 C56 135.2(9) . . . . ?
C64 C51 C52 C81 -138.4(7) . . . 2_565 ?
C55 C51 C52 C81 0.3(11) . . . 2_565 ?
C75 C53 C54 C59 -1.3(14) . . . . ?
C63 C53 C54 C59 -139.8(10) . . . . ?
C75 C53 C54 C64 135.5(11) . . . . ?
C63 C53 C54 C64 -3.1(13) . . . . ?
C52 C51 C55 C72 -2.7(16) . . . 2_565 ?
C64 C51 C55 C72 140.6(11) . . . 2_565 ?
C52 C51 C55 C59 -141.3(9) . . . . ?
C64 C51 C55 C59 2.0(9) . . . . ?
C38 C36 C56 C52 -2.2(10) . . . . ?
C47 C36 C56 C52 -140.4(8) . . . . ?
C38 C36 C56 C68 138.8(8) . . . . ?
C47 C36 C56 C68 0.6(12) . . . . ?
C51 C52 C56 C36 3.8(11) . . . . ?
C81 C52 C56 C36 142.2(8) 2_565 . . . ?
C51 C52 C56 C68 -141.9(7) . . . . ?
C81 C52 C56 C68 -3.4(9) 2_565 . . . ?
C43 C49 C57 C58 -12.6(14) . . . . ?
C33 C49 C57 C58 -154.2(10) . . . . ?
C43 C49 C57 C57 138.2(10) . . . 2_565 ?
C33 C49 C57 C57 -3.4(12) . . . 2_565 ?
C49 C57 C58 C81 153.5(9) . . . 2_565 ?
C57 C57 C58 C81 4.1(11) 2_565 . . 2_565 ?
C49 C57 C58 C68 11.9(14) . . . . ?
C57 C57 C58 C68 -137.5(11) 2_565 . . . ?
C53 C54 C59 C77 0.9(14) . . . . ?
C64 C54 C59 C77 -142.4(10) . . . . ?
C53 C54 C59 C55 141.8(9) . . . . ?
C64 C54 C59 C55 -1.5(10) . . . . ?
C72 C55 C59 C77 -0.6(16) 2_565 . . . ?
C51 C55 C59 C77 141.6(11) . . . . ?
C72 C55 C59 C54 -142.5(9) 2_565 . . . ?
C51 C55 C59 C54 -0.3(10) . . . . ?
C47 C48 C61 C78 -8.7(15) . . . . ?
C50 C48 C61 C78 -154.4(12) . . . . ?
C47 C48 C61 C62 141.3(13) . . . . ?
C50 C48 C61 C62 -4.3(16) . . . . ?
C78 C61 C62 C80 -4.6(18) . . . . ?
C48 C61 C62 C80 -152.2(11) . . . . ?
C78 C61 C62 C76 147.5(13) . . . . ?
C48 C61 C62 C76 0.0(16) . . . . ?
C48 C50 C63 C76 0.6(15) . . . . ?
C38 C50 C63 C76 -137.9(12) . . . . ?
C48 C50 C63 C53 137.5(12) . . . . ?
C38 C50 C63 C53 -1.1(13) . . . . ?
C54 C53 C63 C50 2.3(14) . . . . ?
C75 C53 C63 C50 -142.1(9) . . . . ?
C54 C53 C63 C76 144.7(9) . . . . ?
C75 C53 C63 C76 0.3(12) . . . . ?
C50 C38 C64 C51 136.5(8) . . . . ?
C36 C38 C64 C51 -0.3(9) . . . . ?
C50 C38 C64 C54 -1.3(10) . . . . ?
C36 C38 C64 C54 -138.2(7) . . . . ?
C52 C51 C64 C38 1.8(9) . . . . ?
C55 C51 C64 C38 -142.6(7) . . . . ?
C52 C51 C64 C54 141.2(7) . . . . ?
C55 C51 C64 C54 -3.1(9) . . . . ?
C53 C54 C64 C38 2.6(12) . . . . ?
C59 C54 C64 C38 143.1(8) . . . . ?
C53 C54 C64 C51 -137.6(9) . . . . ?
C59 C54 C64 C51 2.9(9) . . . . ?
C68 C46 C67 C79 -148.6(10) . . . . ?
C43 C46 C67 C79 -1.7(15) . . . . ?
C68 C46 C67 C47 5.7(14) . . . . ?
C43 C46 C67 C47 152.6(8) . . . . ?
C48 C47 C67 C79 14.3(13) . . . . ?
C36 C47 C67 C79 152.7(9) . . . . ?
C48 C47 C67 C46 -139.0(11) . . . . ?
C36 C47 C67 C46 -0.7(12) . . . . ?
C67 C46 C68 C58 134.3(14) . . . . ?
C43 C46 C68 C58 -13.1(14) . . . . ?
C67 C46 C68 C56 -7.5(14) . . . . ?
C43 C46 C68 C56 -154.9(8) . . . . ?
C81 C58 C68 C46 -143.8(10) 2_565 . . . ?
C57 C58 C68 C46 1.6(17) . . . . ?
C81 C58 C68 C56 1.6(11) 2_565 . . . ?
C57 C58 C68 C56 147.0(9) . . . . ?
C36 C56 C68 C46 4.1(13) . . . . ?
C52 C56 C68 C46 149.6(8) . . . . ?
C36 C56 C68 C58 -144.3(9) . . . . ?
C52 C56 C68 C58 1.3(9) . . . . ?
C43 C41 C71 C77 -137.2(13) . . . 2_565 ?
C72 C41 C71 C77 1.8(17) . . . 2_565 ?
C43 C41 C71 C79 6.7(17) . . . . ?
C72 C41 C71 C79 145.7(9) . . . . ?
C43 C41 C72 C55 141.5(13) . . . 2_565 ?
C71 C41 C72 C55 -2.4(17) . . . 2_565 ?
C43 C41 C72 C33 -0.8(12) . . . . ?
C71 C41 C72 C33 -144.7(10) . . . . ?
C81 C33 C72 C55 -3.1(15) . . . 2_565 ?
C49 C33 C72 C55 -147.7(10) . . . 2_565 ?
C81 C33 C72 C41 144.4(10) . . . . ?
C49 C33 C72 C41 -0.1(11) . . . . ?
C54 C53 C75 C60 0.6(16) . . . 2_565 ?
C63 C53 C75 C60 143.4(12) . . . 2_565 ?
C54 C53 C75 C80 -142.4(11) . . . 2_565 ?
C63 C53 C75 C80 0.4(12) . . . 2_565 ?
C50 C63 C76 C62 -4.9(17) . . . . ?
C53 C63 C76 C62 -146.5(12) . . . . ?
C50 C63 C76 C80 140.6(11) . . . 2_565 ?
C53 C63 C76 C80 -1.0(12) . . . 2_565 ?
C80 C62 C76 C63 155.8(10) . . . . ?
C61 C62 C76 C63 4.5(17) . . . . ?
C80 C62 C76 C80 12.1(14) . . . 2_565 ?
C61 C62 C76 C80 -139.3(12) . . . 2_565 ?
C54 C59 C77 C71 137.0(15) . . . 2_565 ?
C55 C59 C77 C71 0.2(19) . . . 2_565 ?
C54 C59 C77 C60 0.1(16) . . . 2_565 ?
C55 C59 C77 C60 -136.8(14) . . . 2_565 ?
C62 C61 C78 C79 -134.8(15) . . . . ?
C48 C61 C78 C79 13.3(16) . . . . ?
C62 C61 C78 C60 7.6(17) . . . . ?
C48 C61 C78 C60 155.7(9) . . . . ?
C75 C60 C78 C61 -6.5(17) 2_565 . . . ?
C77 C60 C78 C61 -150.4(13) 2_565 . . . ?
C75 C60 C78 C79 142.0(13) 2_565 . . . ?
C77 C60 C78 C79 -1.9(13) 2_565 . . . ?
C46 C67 C79 C71 1(2) . . . . ?
C47 C67 C79 C71 -151.0(14) . . . . ?
C46 C67 C79 C78 142.0(12) . . . . ?
C47 C67 C79 C78 -10.2(13) . . . . ?
C77 C71 C79 C67 141.8(15) 2_565 . . . ?
C41 C71 C79 C67 -3.4(19) . . . . ?
C77 C71 C79 C78 -2.8(13) 2_565 . . . ?
C41 C71 C79 C78 -148.1(11) . . . . ?
C61 C78 C79 C67 -4.0(16) . . . . ?
C60 C78 C79 C67 -149.4(10) . . . . ?
C61 C78 C79 C71 148.1(11) . . . . ?
C60 C78 C79 C71 2.7(12) . . . . ?
C76 C62 C80 C75 -152.4(14) . . . 2_565 ?
C61 C62 C80 C75 0.0(17) . . . 2_565 ?
C76 C62 C80 C76 -13.8(15) . . . 2_565 ?
C61 C62 C80 C76 138.6(14) . . . 2_565 ?
C49 C33 C81 C58 0.7(16) . . . 2_565 ?
C72 C33 C81 C58 -138.7(10) . . . 2_565 ?
C49 C33 C81 C52 140.4(11) . . . 2_565 ?
C72 C33 C81 C52 0.9(13) . . . 2_565 ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_P2C704_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1401379'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H100 Cl12 O12 P4'
_chemical_formula_weight         2835.73

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.079(12)
_cell_length_b                   13.764(5)
_cell_length_c                   27.024(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.463(4)
_cell_angle_gamma                90
_cell_volume                     12328(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12419
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45630
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         23.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.801
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             8926
_reflns_number_gt                5912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8926
_refine_ls_number_parameters     886
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1447
_refine_ls_wR_factor_ref         0.3803
_refine_ls_wR_factor_gt          0.3479
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_restrained_S_all      1.416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.44561(8) 0.42197(19) 0.53010(9) 0.0220(6) Uani 1 1 d . . . . .
P2 P 0.28526(8) 0.2629(2) 0.58006(10) 0.0251(7) Uani 1 1 d . . . . .
Cl1 Cl 0.17538(12) 0.2482(3) 0.61653(17) 0.0729(12) Uani 1 1 d . . . . .
Cl2 Cl 0.13896(12) 0.4370(3) 0.59410(15) 0.0761(13) Uani 1 1 d . . . . .
Cl3 Cl 0.21593(13) 0.4209(3) 0.66417(16) 0.0801(13) Uani 1 1 d . . . . .
O1 O 0.4043(2) 0.2274(5) 0.4961(2) 0.0243(16) Uani 1 1 d . . . . .
O2 O 0.4369(2) 0.4905(5) 0.4871(2) 0.0253(16) Uani 1 1 d . . . . .
O3 O 0.33883(19) 0.1580(5) 0.5168(2) 0.0238(16) Uani 1 1 d . . . . .
O4 O 0.4039(2) 0.4955(5) 0.6112(3) 0.0292(17) Uani 1 1 d . . . . .
O5 O 0.3377(2) 0.4233(5) 0.6337(2) 0.0284(17) Uani 1 1 d . . . . .
O6 O 0.2489(2) 0.3186(6) 0.5548(2) 0.0326(18) Uani 1 1 d . . . . .
C1 C 0.4450(3) 0.2309(7) 0.5002(3) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.4689(3) 0.3140(7) 0.5167(3) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.4447(3) 0.5082(7) 0.6202(4) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.5282(3) 0.5480(7) 0.6481(4) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.3864(3) 0.2838(7) 0.5262(4) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.5283(3) 0.2222(7) 0.5052(3) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.3516(3) 0.2475(7) 0.5368(3) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.4615(3) 0.5611(7) 0.6649(4) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.4447 0.5845 0.6857 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5103(3) 0.4973(7) 0.6037(3) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.5271 0.4754 0.5824 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5101(3) 0.3073(7) 0.5179(3) 0.020(2) Uani 1 1 d . . . . .
H10 H 0.5266 0.3629 0.5278 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4028(3) 0.3711(7) 0.5475(3) 0.020(2) Uani 1 1 d . . . . .
C12 C 0.3863(3) 0.4170(7) 0.5833(4) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.4620(3) 0.1470(8) 0.4849(4) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.4453 0.0930 0.4722 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5018(3) 0.5785(7) 0.6779(4) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.5126 0.6127 0.7086 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5025(3) 0.1428(7) 0.4883(3) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.5138 0.0844 0.4789 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5729(3) 0.2197(7) 0.5071(4) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.3320(3) 0.2991(7) 0.5685(3) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.2841(3) 0.1396(7) 0.5615(4) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.3516(3) 0.3804(8) 0.5945(4) 0.029(3) Uani 1 1 d . . . . .
C20 C 0.4696(3) 0.4774(7) 0.5893(3) 0.021(2) Uani 1 1 d . . . . .
C21 C 0.3101(3) 0.1058(7) 0.5327(4) 0.021(2) Uani 1 1 d . . . . .
C22 C 0.2978(3) 0.2817(8) 0.6468(4) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.5726(3) 0.5743(8) 0.6611(4) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.2477(3) -0.0161(8) 0.5504(4) 0.031(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2849(3) 0.6115(10) 0.6015(4) 0.224(5) Uani 1 1 d . U . . .
C25 C 0.3198(3) 0.3636(8) 0.6641(4) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.2532(3) 0.0776(8) 0.5694(4) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.2352 0.1013 0.5888 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5969(3) 0.2707(8) 0.5552(4) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.5912 0.3405 0.5529 0.045 Uiso 1 1 calc R U . . .
H27A H 0.6258 0.2600 0.5584 0.045 Uiso 1 1 calc R U . . .
H27B H 0.5890 0.2440 0.5852 0.045 Uiso 1 1 calc R U . . .
Cl5 Cl 0.3570(4) 0.6608(10) 0.6793(4) 0.222(5) Uani 1 1 d . U . . .
C28 C 0.2753(3) -0.0483(8) 0.5233(4) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.2732 -0.1132 0.5111 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3055(3) 0.0102(8) 0.5135(4) 0.034(3) Uani 1 1 d . . . . .
H29 H 0.3232 -0.0139 0.4938 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2858(3) 0.2579(9) 0.7316(4) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.5990(3) 0.4947(9) 0.6449(4) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.6275 0.5126 0.6563 0.059 Uiso 1 1 calc R U . . .
H31A H 0.5919 0.4883 0.6078 0.059 Uiso 1 1 calc R U . . .
H31B H 0.5943 0.4327 0.6604 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3250(3) 0.3961(9) 0.7145(4) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.3402 0.4529 0.7262 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3072(3) 0.3424(8) 0.7463(4) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.3097 0.3647 0.7801 0.042 Uiso 1 1 calc R U . . .
Cl6 Cl 0.3286(4) 0.7883(9) 0.5942(4) 0.229(5) Uani 1 1 d . . . . .
C34 C 0.5891(3) 0.5920(9) 0.7183(4) 0.036(3) Uani 1 1 d . . . . .
H34 H 0.5753 0.6479 0.7290 0.054 Uiso 1 1 calc R U . . .
H34A H 0.6181 0.6050 0.7250 0.054 Uiso 1 1 calc R U . . .
H34B H 0.5844 0.5343 0.7373 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2816(3) 0.2284(9) 0.6818(4) 0.030(3) Uani 1 1 d . . . . .
H35 H 0.2673 0.1702 0.6707 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5893(3) 0.1145(8) 0.5080(5) 0.036(3) Uani 1 1 d . . . . .
H36 H 0.5825 0.0786 0.5362 0.054 Uiso 1 1 calc R U . . .
H36A H 0.6187 0.1164 0.5127 0.054 Uiso 1 1 calc R U . . .
H36B H 0.5772 0.0821 0.4758 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5817(4) 0.0916(10) 0.6729(5) 0.046(3) Uani 1 1 d . . . . .
C38 C 0.5811(4) 0.2727(9) 0.4598(4) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.5657 0.2412 0.4288 0.058 Uiso 1 1 calc R U . . .
H38A H 0.6100 0.2694 0.4606 0.058 Uiso 1 1 calc R U . . .
H38B H 0.5728 0.3408 0.4602 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2115(3) -0.0759(9) 0.5560(4) 0.039(3) Uani 1 1 d . . . . .
C40 C 0.6030(4) 0.0194(9) 0.7076(4) 0.041(3) Uani 1 1 d . . . . .
C41 C 0.5767(4) 0.6691(9) 0.6322(5) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.5594 0.7193 0.6416 0.066 Uiso 1 1 calc R U . . .
H41A H 0.5685 0.6573 0.5955 0.066 Uiso 1 1 calc R U . . .
H41B H 0.6048 0.6910 0.6411 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2664(4) 0.2003(10) 0.7694(4) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.5806(5) 0.1855(11) 0.6885(6) 0.058(4) Uani 1 1 d . . . . .
C44 C 0.5800(4) -0.0682(9) 0.6987(6) 0.053(4) Uani 1 1 d . . . . .
C45 C 0.6220(4) 0.0441(12) 0.7569(5) 0.056(4) Uani 1 1 d . . . . .
C46 C 0.5463(4) 0.0440(16) 0.6419(5) 0.066(5) Uani 1 1 d . . . . .
C47 C 0.5447(4) -0.0512(13) 0.6574(6) 0.060(4) Uani 1 1 d . . . . .
C48 C 0.2009(5) -0.0572(11) 0.6073(6) 0.070(5) Uani 1 1 d . . . . .
H48 H 0.2248 -0.0673 0.6350 0.104 Uiso 1 1 calc R U . . .
H48A H 0.1795 -0.1021 0.6114 0.104 Uiso 1 1 calc R U . . .
H48B H 0.1914 0.0099 0.6084 0.104 Uiso 1 1 calc R U . . .
C49 C 0.5076(6) -0.0980(17) 0.6553(8) 0.089(7) Uani 1 1 d . . . . .
C50 C 0.5268(6) -0.050(3) 0.8714(8) 0.112(10) Uani 1 1 d . U . . .
C51 C 0.6205(4) 0.1474(13) 0.7726(6) 0.059(4) Uani 1 1 d . . . . .
C52 C 0.5423(7) 0.2397(14) 0.6720(9) 0.083(6) Uani 1 1 d . . . . .
C53 C 0.2331(4) 0.2636(13) 0.7810(5) 0.068(5) Uani 1 1 d . . . . .
H53 H 0.2127 0.2761 0.7495 0.101 Uiso 1 1 calc R U . . .
H53A H 0.2445 0.3254 0.7957 0.101 Uiso 1 1 calc R U . . .
H53B H 0.2205 0.2300 0.8053 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6002(5) 0.2136(11) 0.7388(8) 0.069(5) Uani 1 1 d . . . . .
C55 C 0.2999(4) 0.1788(11) 0.8179(5) 0.059(4) Uani 1 1 d . . . . .
H55 H 0.3132 0.2397 0.8313 0.088 Uiso 1 1 calc R U . . .
H55A H 0.3199 0.1346 0.8093 0.088 Uiso 1 1 calc R U . . .
H55B H 0.2879 0.1486 0.8437 0.088 Uiso 1 1 calc R U . . .
C56 C 0.6187(4) -0.0184(15) 0.7988(6) 0.072(5) Uani 1 1 d . . . . .
C57 C 0.1843(4) 0.3705(11) 0.6097(5) 0.056(4) Uani 1 1 d . . . . .
H57 H 0.1980 0.3777 0.5810 0.067 Uiso 1 1 calc R U . . .
C58 C 0.5765(5) -0.1271(11) 0.7388(9) 0.075(5) Uani 1 1 d . . . . .
C59 C 0.5661(6) -0.069(2) 0.8599(9) 0.114(10) Uani 1 1 d . U . . .
C60 C 0.2483(5) 0.1047(12) 0.7468(5) 0.070(5) Uani 1 1 d . . . . .
H60 H 0.2353 0.0721 0.7710 0.105 Uiso 1 1 calc R U . . .
H60A H 0.2696 0.0630 0.7398 0.105 Uiso 1 1 calc R U . . .
H60B H 0.2282 0.1174 0.7151 0.105 Uiso 1 1 calc R U . . .
C61 C 0.5682(6) -0.1300(17) 0.8194(10) 0.096(7) Uani 1 1 d . . . . .
C62 C 0.5383(6) -0.1702(11) 0.7366(11) 0.084(6) Uani 1 1 d . . . . .
C63 C 0.5254(6) 0.048(3) 0.8866(6) 0.117(10) Uani 1 1 d . U . . .
C64 C 0.5018(9) 0.3231(12) 0.7230(12) 0.120(12) Uani 1 1 d . . . . .
C65 C 0.2197(5) -0.1829(10) 0.5540(7) 0.080(6) Uani 1 1 d . . . . .
H65 H 0.2459 -0.1979 0.5765 0.120 Uiso 1 1 calc R U . . .
H65A H 0.2199 -0.2014 0.5190 0.120 Uiso 1 1 calc R U . . .
H65B H 0.1985 -0.2192 0.5650 0.120 Uiso 1 1 calc R U . . .
C66 C 0.5079(7) 0.199(2) 0.6398(9) 0.102(9) Uani 1 1 d . . . . .
C67 C 0.5381(7) 0.2996(13) 0.7127(12) 0.105(9) Uani 1 1 d . . . . .
C68 C 0.4691(8) 0.2996(18) 0.6856(13) 0.123(13) Uani 1 1 d . . . . .
C69 C 0.5110(6) 0.103(3) 0.6244(5) 0.105(9) Uani 1 1 d . . . . .
C70 C 0.5051(7) -0.1598(13) 0.6988(12) 0.097(8) Uani 1 1 d . . . . .
C71 C 0.5331(6) -0.1703(12) 0.7875(12) 0.106(8) Uani 1 1 d . . . . .
C72 C 0.5962(5) -0.0998(14) 0.7889(8) 0.079(6) Uani 1 1 d . . . . .
C73 C 0.4368(11) 0.193(3) 0.6307(11) 0.150(18) Uani 1 1 d . . . . .
C74 C 0.5730(8) 0.2874(12) 0.7534(12) 0.107(9) Uani 1 1 d . . . . .
C75 C 0.4722(7) 0.240(2) 0.6451(10) 0.115(10) Uani 1 1 d . . . . .
C76 C 0.6151(4) 0.050(2) 0.8401(5) 0.103(9) Uani 1 1 d . . . . .
C77 C 0.6150(6) 0.149(2) 0.8242(6) 0.099(8) Uani 1 1 d . . . . .
C78 C 0.1761(5) -0.0448(16) 0.5162(7) 0.100(7) Uani 1 1 d . . . . .
H78 H 0.1516 -0.0736 0.5229 0.150 Uiso 1 1 calc R U . . .
H78A H 0.1794 -0.0664 0.4828 0.150 Uiso 1 1 calc R U . . .
H78B H 0.1740 0.0262 0.5164 0.150 Uiso 1 1 calc R U . . .
C79 C 0.5882(6) 0.022(3) 0.8713(6) 0.131(11) Uani 1 1 d . . . . .
C80 C 0.4367(6) 0.099(3) 0.6148(6) 0.127(13) Uani 1 1 d . . . . .
C81 C 0.4105(8) 0.222(3) 0.6627(10) 0.133(14) Uani 1 1 d . . . . .
C82 C 0.4302(8) 0.2854(18) 0.6978(14) 0.119(11) Uani 1 1 d . . . . .
C83 C 0.3363(10) 0.668(2) 0.6138(13) 0.186(14) Uani 1 1 d . U . . .
H83 H 0.3537 0.6331 0.5944 0.223 Uiso 1 1 calc R U . . .


_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
P1 O2 1.472(7) . ?
P1 C2 1.761(9) . ?
P1 C11 1.776(10) . ?
P1 C20 1.789(10) . ?
P2 O6 1.480(8) . ?
P2 C17 1.765(11) . ?
P2 C18 1.767(10) . ?
P2 C22 1.773(10) . ?
Cl1 C57 1.728(15) . ?
Cl2 C57 1.759(14) . ?
Cl3 C57 1.753(14) . ?
O1 C1 1.366(11) . ?
O1 C5 1.367(11) . ?
O3 C21 1.364(11) . ?
O3 C7 1.376(12) . ?
O4 C3 1.366(12) . ?
O4 C12 1.373(12) . ?
O5 C19 1.389(12) . ?
O5 C25 1.398(12) . ?
C1 C13 1.396(14) . ?
C1 C2 1.414(13) . ?
C2 C10 1.401(13) . ?
C3 C20 1.391(13) . ?
C3 C8 1.411(14) . ?
C4 C9 1.399(14) . ?
C4 C14 1.406(14) . ?
C4 C23 1.516(15) . ?
C5 C7 1.379(13) . ?
C5 C11 1.392(14) . ?
C6 C10 1.404(14) . ?
C6 C15 1.409(14) . ?
C6 C16 1.509(14) . ?
C7 C17 1.395(14) . ?
C8 C14 1.355(15) . ?
C8 H8 0.9500 . ?
C9 C20 1.376(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.380(13) . ?
C12 C19 1.384(14) . ?
C13 C15 1.366(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C27 1.537(14) . ?
C16 C36 1.551(14) . ?
C16 C38 1.552(14) . ?
C17 C19 1.404(15) . ?
C18 C21 1.386(14) . ?
C18 C26 1.412(14) . ?
C21 C29 1.410(15) . ?
C22 C25 1.373(15) . ?
C22 C35 1.408(14) . ?
C23 C34 1.535(14) . ?
C23 C31 1.544(15) . ?
C23 C41 1.544(15) . ?
C24 C26 1.385(16) . ?
C24 C28 1.390(15) . ?
C24 C39 1.520(15) . ?
Cl4 C83 1.87(3) . ?
C25 C32 1.406(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
Cl5 C83 1.75(3) . ?
C28 C29 1.381(15) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.381(15) . ?
C30 C33 1.382(16) . ?
C30 C42 1.557(15) . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.376(15) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
Cl6 C83 1.75(3) . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9500 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C43 1.36(2) . ?
C37 C40 1.441(18) . ?
C37 C46 1.45(2) . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C78 1.480(19) . ?
C39 C65 1.502(19) . ?
C39 C48 1.536(18) . ?
C40 C45 1.382(18) . ?
C40 C44 1.428(18) . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C60 1.520(19) . ?
C42 C53 1.52(2) . ?
C42 C55 1.553(18) . ?
C43 C54 1.42(2) . ?
C43 C52 1.48(2) . ?
C44 C58 1.38(2) . ?
C44 C47 1.46(2) . ?
C45 C56 1.45(2) . ?
C45 C51 1.49(2) . ?
C46 C47 1.38(2) . ?
C46 C69 1.43(3) . ?
C47 C49 1.41(2) . ?
C48 H48 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.40(3) 2_656 ?
C49 C70 1.47(3) . ?
C50 C49 1.40(3) 2_656 ?
C50 C63 1.41(3) . ?
C50 C59 1.47(3) . ?
C51 C54 1.36(2) . ?
C51 C77 1.45(2) . ?
C52 C66 1.40(3) . ?
C52 C67 1.41(3) . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C74 1.49(2) . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 C72 1.35(3) . ?
C56 C76 1.48(3) . ?
C57 H57 1.0000 . ?
C58 C72 1.42(3) . ?
C58 C62 1.42(2) . ?
C59 C61 1.39(3) . ?
C59 C79 1.46(4) . ?
C60 H60 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C61 C71 1.41(3) . ?
C61 C72 1.46(2) . ?
C62 C70 1.34(3) . ?
C62 C71 1.43(3) . ?
C63 C69 1.42(3) 2_656 ?
C63 C80 1.48(4) 2_656 ?
C64 C68 1.36(4) . ?
C64 C67 1.37(3) . ?
C64 C64 1.49(6) 2_656 ?
C65 H65 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C75 1.38(3) . ?
C66 C69 1.40(3) . ?
C67 C74 1.43(3) . ?
C68 C75 1.39(4) . ?
C68 C82 1.45(3) . ?
C69 C63 1.42(3) 2_656 ?
C70 C71 1.44(3) 2_656 ?
C71 C70 1.44(3) 2_656 ?
C73 C75 1.34(4) . ?
C73 C80 1.36(4) . ?
C73 C81 1.44(4) . ?
C74 C82 1.35(4) 2_656 ?
C76 C77 1.43(3) . ?
C76 C79 1.43(3) . ?
C77 C81 1.43(4) 2_656 ?
C78 H78 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 C80 1.46(4) 2_656 ?
C80 C79 1.46(4) 2_656 ?
C80 C63 1.48(4) 2_656 ?
C81 C82 1.35(4) . ?
C81 C77 1.43(4) 2_656 ?
C82 C74 1.35(4) 2_656 ?
C83 H83 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 C2 113.3(4) . . ?
O2 P1 C11 115.8(4) . . ?
C2 P1 C11 99.1(5) . . ?
O2 P1 C20 113.4(4) . . ?
C2 P1 C20 114.2(4) . . ?
C11 P1 C20 99.5(4) . . ?
O6 P2 C17 117.7(5) . . ?
O6 P2 C18 113.9(5) . . ?
C17 P2 C18 100.5(5) . . ?
O6 P2 C22 111.8(4) . . ?
C17 P2 C22 97.1(4) . . ?
C18 P2 C22 114.5(5) . . ?
C1 O1 C5 121.1(7) . . ?
C21 O3 C7 122.1(7) . . ?
C3 O4 C12 119.6(7) . . ?
C19 O5 C25 118.1(8) . . ?
O1 C1 C13 115.3(8) . . ?
O1 C1 C2 123.6(8) . . ?
C13 C1 C2 121.1(8) . . ?
C10 C2 C1 117.0(8) . . ?
C10 C2 P1 123.3(7) . . ?
C1 C2 P1 119.6(7) . . ?
O4 C3 C20 126.3(9) . . ?
O4 C3 C8 114.4(8) . . ?
C20 C3 C8 119.2(10) . . ?
C9 C4 C14 115.6(9) . . ?
C9 C4 C23 122.0(9) . . ?
C14 C4 C23 122.3(9) . . ?
O1 C5 C7 116.4(8) . . ?
O1 C5 C11 123.0(8) . . ?
C7 C5 C11 120.6(9) . . ?
C10 C6 C15 116.8(9) . . ?
C10 C6 C16 120.5(9) . . ?
C15 C6 C16 122.6(8) . . ?
O3 C7 C5 116.8(8) . . ?
O3 C7 C17 123.1(9) . . ?
C5 C7 C17 120.1(9) . . ?
C14 C8 C3 120.0(9) . . ?
C14 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C20 C9 C4 123.4(9) . . ?
C20 C9 H9 118.3 . . ?
C4 C9 H9 118.3 . . ?
C2 C10 C6 123.1(9) . . ?
C2 C10 H10 118.5 . . ?
C6 C10 H10 118.5 . . ?
C12 C11 C5 119.7(9) . . ?
C12 C11 P1 119.9(8) . . ?
C5 C11 P1 120.5(7) . . ?
O4 C12 C11 123.4(9) . . ?
O4 C12 C19 116.8(8) . . ?
C11 C12 C19 119.7(9) . . ?
C15 C13 C1 119.8(9) . . ?
C15 C13 H13 120.1 . . ?
C1 C13 H13 120.1 . . ?
C8 C14 C4 122.8(10) . . ?
C8 C14 H14 118.6 . . ?
C4 C14 H14 118.6 . . ?
C13 C15 C6 122.2(9) . . ?
C13 C15 H15 118.9 . . ?
C6 C15 H15 118.9 . . ?
C6 C16 C27 110.7(8) . . ?
C6 C16 C36 112.3(8) . . ?
C27 C16 C36 107.0(8) . . ?
C6 C16 C38 109.6(8) . . ?
C27 C16 C38 108.6(9) . . ?
C36 C16 C38 108.5(9) . . ?
C7 C17 C19 118.2(9) . . ?
C7 C17 P2 123.0(7) . . ?
C19 C17 P2 118.7(8) . . ?
C21 C18 C26 118.7(9) . . ?
C21 C18 P2 120.5(8) . . ?
C26 C18 P2 120.3(8) . . ?
C12 C19 O5 118.2(9) . . ?
C12 C19 C17 120.9(9) . . ?
O5 C19 C17 120.8(9) . . ?
C9 C20 C3 119.0(9) . . ?
C9 C20 P1 124.0(7) . . ?
C3 C20 P1 116.8(8) . . ?
O3 C21 C18 126.8(9) . . ?
O3 C21 C29 113.6(8) . . ?
C18 C21 C29 119.3(9) . . ?
C25 C22 C35 117.9(9) . . ?
C25 C22 P2 116.8(8) . . ?
C35 C22 P2 124.5(8) . . ?
C4 C23 C34 112.5(8) . . ?
C4 C23 C31 112.4(9) . . ?
C34 C23 C31 107.2(9) . . ?
C4 C23 C41 106.7(9) . . ?
C34 C23 C41 108.7(9) . . ?
C31 C23 C41 109.2(9) . . ?
C26 C24 C28 116.3(10) . . ?
C26 C24 C39 120.6(10) . . ?
C28 C24 C39 122.9(10) . . ?
C22 C25 O5 124.0(9) . . ?
C22 C25 C32 121.8(10) . . ?
O5 C25 C32 114.2(9) . . ?
C24 C26 C18 123.1(10) . . ?
C24 C26 H26 118.5 . . ?
C18 C26 H26 118.5 . . ?
C16 C27 H27 109.5 . . ?
C16 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C16 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 C24 122.8(11) . . ?
C29 C28 H28 118.6 . . ?
C24 C28 H28 118.6 . . ?
C28 C29 C21 119.7(10) . . ?
C28 C29 H29 120.1 . . ?
C21 C29 H29 120.1 . . ?
C35 C30 C33 117.1(10) . . ?
C35 C30 C42 121.9(10) . . ?
C33 C30 C42 121.0(10) . . ?
C23 C31 H31 109.5 . . ?
C23 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C32 C25 117.4(10) . . ?
C33 C32 H32 121.3 . . ?
C25 C32 H32 121.3 . . ?
C32 C33 C30 123.5(10) . . ?
C32 C33 H33 118.2 . . ?
C30 C33 H33 118.2 . . ?
C23 C34 H34 109.5 . . ?
C23 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C35 C22 122.3(10) . . ?
C30 C35 H35 118.9 . . ?
C22 C35 H35 118.9 . . ?
C16 C36 H36 109.5 . . ?
C16 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C43 C37 C40 119.9(13) . . ?
C43 C37 C46 121.7(14) . . ?
C40 C37 C46 106.8(13) . . ?
C16 C38 H38 109.5 . . ?
C16 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C78 C39 C65 112.5(14) . . ?
C78 C39 C24 108.2(10) . . ?
C65 C39 C24 111.5(11) . . ?
C78 C39 C48 106.5(13) . . ?
C65 C39 C48 106.4(11) . . ?
C24 C39 C48 111.6(10) . . ?
C45 C40 C44 119.1(13) . . ?
C45 C40 C37 120.7(13) . . ?
C44 C40 C37 107.4(12) . . ?
C23 C41 H41 109.5 . . ?
C23 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C23 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C60 C42 C53 108.9(12) . . ?
C60 C42 C55 109.0(12) . . ?
C53 C42 C55 111.9(11) . . ?
C60 C42 C30 111.8(10) . . ?
C53 C42 C30 107.2(11) . . ?
C55 C42 C30 108.1(10) . . ?
C37 C43 C54 120.9(14) . . ?
C37 C43 C52 118.2(17) . . ?
C54 C43 C52 109.8(16) . . ?
C58 C44 C40 120.6(15) . . ?
C58 C44 C47 119.2(14) . . ?
C40 C44 C47 108.5(13) . . ?
C40 C45 C56 120.2(15) . . ?
C40 C45 C51 118.0(13) . . ?
C56 C45 C51 109.4(14) . . ?
C47 C46 C69 123.0(18) . . ?
C47 C46 C37 109.8(13) . . ?
C69 C46 C37 117(2) . . ?
C46 C47 C49 121.3(18) . . ?
C46 C47 C44 107.5(13) . . ?
C49 C47 C44 122.0(19) . . ?
C39 C48 H48 109.5 . . ?
C39 C48 H48A 109.5 . . ?
H48 C48 H48A 109.5 . . ?
C39 C48 H48B 109.5 . . ?
H48 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C50 C49 C47 116(2) 2_656 . ?
C50 C49 C70 119(2) 2_656 . ?
C47 C49 C70 116.9(19) . . ?
C49 C50 C63 122(2) 2_656 . ?
C49 C50 C59 120(3) 2_656 . ?
C63 C50 C59 109(3) . . ?
C54 C51 C77 118.7(18) . . ?
C54 C51 C45 119.7(13) . . ?
C77 C51 C45 107.8(17) . . ?
C66 C52 C67 120(2) . . ?
C66 C52 C43 122.5(19) . . ?
C67 C52 C43 108(2) . . ?
C42 C53 H53 109.5 . . ?
C42 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C54 C43 120.8(14) . . ?
C51 C54 C74 121.9(19) . . ?
C43 C54 C74 104.8(19) . . ?
C42 C55 H55 109.5 . . ?
C42 C55 H55A 109.5 . . ?
H55 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
H55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C72 C56 C45 119.0(16) . . ?
C72 C56 C76 122.1(16) . . ?
C45 C56 C76 104.3(17) . . ?
Cl1 C57 Cl3 112.6(8) . . ?
Cl1 C57 Cl2 111.5(8) . . ?
Cl3 C57 Cl2 109.2(8) . . ?
Cl1 C57 H57 107.8 . . ?
Cl3 C57 H57 107.8 . . ?
Cl2 C57 H57 107.8 . . ?
C44 C58 C72 119.1(15) . . ?
C44 C58 C62 117(2) . . ?
C72 C58 C62 112.1(19) . . ?
C61 C59 C79 124(2) . . ?
C61 C59 C50 119(3) . . ?
C79 C59 C50 104(3) . . ?
C42 C60 H60 109.5 . . ?
C42 C60 H60A 109.5 . . ?
H60 C60 H60A 109.5 . . ?
C42 C60 H60B 109.5 . . ?
H60 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C61 C71 122(2) . . ?
C59 C61 C72 116(2) . . ?
C71 C61 C72 110(2) . . ?
C70 C62 C58 126(2) . . ?
C70 C62 C71 118(2) . . ?
C58 C62 C71 106(2) . . ?
C50 C63 C69 122(2) . 2_656 ?
C50 C63 C80 111(2) . 2_656 ?
C69 C63 C80 118(3) 2_656 2_656 ?
C68 C64 C67 115(3) . . ?
C68 C64 C64 119(3) . 2_656 ?
C67 C64 C64 119(4) . 2_656 ?
C39 C65 H65 109.5 . . ?
C39 C65 H65A 109.5 . . ?
H65 C65 H65A 109.5 . . ?
C39 C65 H65B 109.5 . . ?
H65 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C75 C66 C52 114(3) . . ?
C75 C66 C69 123(3) . . ?
C52 C66 C69 116.8(19) . . ?
C64 C67 C52 124(3) . . ?
C64 C67 C74 120(3) . . ?
C52 C67 C74 108.4(18) . . ?
C64 C68 C75 122(2) . . ?
C64 C68 C82 120(3) . . ?
C75 C68 C82 110(3) . . ?
C66 C69 C63 116(2) . 2_656 ?
C66 C69 C46 123(2) . . ?
C63 C69 C46 113(3) 2_656 . ?
C62 C70 C71 116(3) . 2_656 ?
C62 C70 C49 118.4(18) . . ?
C71 C70 C49 119(3) 2_656 . ?
C61 C71 C62 108(2) . . ?
C61 C71 C70 119(3) . 2_656 ?
C62 C71 C70 125(2) . 2_656 ?
C56 C72 C58 122.1(15) . . ?
C56 C72 C61 123(2) . . ?
C58 C72 C61 103.8(19) . . ?
C75 C73 C80 119(3) . . ?
C75 C73 C81 110(4) . . ?
C80 C73 C81 120(4) . . ?
C82 C74 C67 121(2) 2_656 . ?
C82 C74 C54 116(3) 2_656 . ?
C67 C74 C54 109(2) . . ?
C73 C75 C66 122(4) . . ?
C73 C75 C68 107(2) . . ?
C66 C75 C68 123(3) . . ?
C77 C76 C79 118(3) . . ?
C77 C76 C56 111.8(15) . . ?
C79 C76 C56 117(2) . . ?
C76 C77 C81 124(2) . 2_656 ?
C76 C77 C51 106.7(19) . . ?
C81 C77 C51 118(2) 2_656 . ?
C39 C78 H78 109.5 . . ?
C39 C78 H78A 109.5 . . ?
H78 C78 H78A 109.5 . . ?
C39 C78 H78B 109.5 . . ?
H78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C79 C59 118(3) . . ?
C76 C79 C80 117(3) . 2_656 ?
C59 C79 C80 112(2) . 2_656 ?
C73 C80 C79 124(3) . 2_656 ?
C73 C80 C63 121(3) . 2_656 ?
C79 C80 C63 103(3) 2_656 2_656 ?
C82 C81 C77 121(2) . 2_656 ?
C82 C81 C73 109(3) . . ?
C77 C81 C73 117(4) 2_656 . ?
C81 C82 C74 124(3) . 2_656 ?
C81 C82 C68 105(3) . . ?
C74 C82 C68 120(3) 2_656 . ?
Cl6 C83 Cl5 111(2) . . ?
Cl6 C83 Cl4 105.7(18) . . ?
Cl5 C83 Cl4 107.4(19) . . ?
Cl6 C83 H83 110.9 . . ?
Cl5 C83 H83 110.9 . . ?
Cl4 C83 H83 110.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C1 C13 154.4(8) . . . . ?
C5 O1 C1 C2 -28.0(12) . . . . ?
O1 C1 C2 C10 -178.7(8) . . . . ?
C13 C1 C2 C10 -1.2(13) . . . . ?
O1 C1 C2 P1 -3.2(12) . . . . ?
C13 C1 C2 P1 174.3(7) . . . . ?
O2 P1 C2 C10 79.5(8) . . . . ?
C11 P1 C2 C10 -157.2(8) . . . . ?
C20 P1 C2 C10 -52.4(9) . . . . ?
O2 P1 C2 C1 -95.7(8) . . . . ?
C11 P1 C2 C1 27.6(8) . . . . ?
C20 P1 C2 C1 132.4(7) . . . . ?
C12 O4 C3 C20 28.6(14) . . . . ?
C12 O4 C3 C8 -153.7(9) . . . . ?
C1 O1 C5 C7 -151.4(9) . . . . ?
C1 O1 C5 C11 25.4(13) . . . . ?
C21 O3 C7 C5 166.4(9) . . . . ?
C21 O3 C7 C17 -10.7(14) . . . . ?
O1 C5 C7 O3 0.9(13) . . . . ?
C11 C5 C7 O3 -176.0(8) . . . . ?
O1 C5 C7 C17 178.0(8) . . . . ?
C11 C5 C7 C17 1.1(15) . . . . ?
O4 C3 C8 C14 -180.0(9) . . . . ?
C20 C3 C8 C14 -2.1(14) . . . . ?
C14 C4 C9 C20 -0.1(14) . . . . ?
C23 C4 C9 C20 -176.0(9) . . . . ?
C1 C2 C10 C6 -2.0(13) . . . . ?
P1 C2 C10 C6 -177.3(7) . . . . ?
C15 C6 C10 C2 3.0(13) . . . . ?
C16 C6 C10 C2 179.8(8) . . . . ?
O1 C5 C11 C12 -170.5(9) . . . . ?
C7 C5 C11 C12 6.2(14) . . . . ?
O1 C5 C11 P1 7.8(13) . . . . ?
C7 C5 C11 P1 -175.5(8) . . . . ?
O2 P1 C11 C12 -90.3(9) . . . . ?
C2 P1 C11 C12 148.3(8) . . . . ?
C20 P1 C11 C12 31.7(9) . . . . ?
O2 P1 C11 C5 91.4(9) . . . . ?
C2 P1 C11 C5 -30.1(9) . . . . ?
C20 P1 C11 C5 -146.7(8) . . . . ?
C3 O4 C12 C11 -26.3(13) . . . . ?
C3 O4 C12 C19 149.9(9) . . . . ?
C5 C11 C12 O4 170.7(9) . . . . ?
P1 C11 C12 O4 -7.7(14) . . . . ?
C5 C11 C12 C19 -5.5(15) . . . . ?
P1 C11 C12 C19 176.2(8) . . . . ?
O1 C1 C13 C15 -179.0(8) . . . . ?
C2 C1 C13 C15 3.3(14) . . . . ?
C3 C8 C14 C4 1.6(15) . . . . ?
C9 C4 C14 C8 -0.5(14) . . . . ?
C23 C4 C14 C8 175.4(9) . . . . ?
C1 C13 C15 C6 -2.3(14) . . . . ?
C10 C6 C15 C13 -0.8(13) . . . . ?
C16 C6 C15 C13 -177.5(9) . . . . ?
C10 C6 C16 C27 43.0(12) . . . . ?
C15 C6 C16 C27 -140.4(9) . . . . ?
C10 C6 C16 C36 162.5(9) . . . . ?
C15 C6 C16 C36 -20.9(13) . . . . ?
C10 C6 C16 C38 -76.8(11) . . . . ?
C15 C6 C16 C38 99.8(11) . . . . ?
O3 C7 C17 C19 168.2(9) . . . . ?
C5 C7 C17 C19 -8.8(14) . . . . ?
O3 C7 C17 P2 -8.3(14) . . . . ?
C5 C7 C17 P2 174.8(7) . . . . ?
O6 P2 C17 C7 -105.2(9) . . . . ?
C18 P2 C17 C7 19.0(9) . . . . ?
C22 P2 C17 C7 135.6(9) . . . . ?
O6 P2 C17 C19 78.4(9) . . . . ?
C18 P2 C17 C19 -157.4(8) . . . . ?
C22 P2 C17 C19 -40.8(9) . . . . ?
O6 P2 C18 C21 111.1(8) . . . . ?
C17 P2 C18 C21 -15.7(9) . . . . ?
C22 P2 C18 C21 -118.5(8) . . . . ?
O6 P2 C18 C26 -59.9(9) . . . . ?
C17 P2 C18 C26 173.3(8) . . . . ?
C22 P2 C18 C26 70.5(9) . . . . ?
O4 C12 C19 O5 -1.7(14) . . . . ?
C11 C12 C19 O5 174.7(9) . . . . ?
O4 C12 C19 C17 -178.8(9) . . . . ?
C11 C12 C19 C17 -2.4(15) . . . . ?
C25 O5 C19 C12 -144.5(10) . . . . ?
C25 O5 C19 C17 32.6(13) . . . . ?
C7 C17 C19 C12 9.5(15) . . . . ?
P2 C17 C19 C12 -173.9(8) . . . . ?
C7 C17 C19 O5 -167.5(9) . . . . ?
P2 C17 C19 O5 9.1(13) . . . . ?
C4 C9 C20 C3 -0.5(14) . . . . ?
C4 C9 C20 P1 174.4(8) . . . . ?
O4 C3 C20 C9 179.2(9) . . . . ?
C8 C3 C20 C9 1.6(14) . . . . ?
O4 C3 C20 P1 3.9(13) . . . . ?
C8 C3 C20 P1 -173.7(7) . . . . ?
O2 P1 C20 C9 -80.7(9) . . . . ?
C2 P1 C20 C9 51.1(9) . . . . ?
C11 P1 C20 C9 155.7(8) . . . . ?
O2 P1 C20 C3 94.3(8) . . . . ?
C2 P1 C20 C3 -133.9(7) . . . . ?
C11 P1 C20 C3 -29.3(8) . . . . ?
C7 O3 C21 C18 14.4(15) . . . . ?
C7 O3 C21 C29 -170.8(9) . . . . ?
C26 C18 C21 O3 172.8(9) . . . . ?
P2 C18 C21 O3 1.7(14) . . . . ?
C26 C18 C21 C29 -1.7(15) . . . . ?
P2 C18 C21 C29 -172.8(8) . . . . ?
O6 P2 C22 C25 -82.8(9) . . . . ?
C17 P2 C22 C25 40.8(9) . . . . ?
C18 P2 C22 C25 145.8(8) . . . . ?
O6 P2 C22 C35 86.4(10) . . . . ?
C17 P2 C22 C35 -150.0(10) . . . . ?
C18 P2 C22 C35 -45.0(11) . . . . ?
C9 C4 C23 C34 -157.4(9) . . . . ?
C14 C4 C23 C34 27.0(13) . . . . ?
C9 C4 C23 C31 -36.2(13) . . . . ?
C14 C4 C23 C31 148.2(10) . . . . ?
C9 C4 C23 C41 83.5(11) . . . . ?
C14 C4 C23 C41 -92.1(11) . . . . ?
C35 C22 C25 O5 179.9(10) . . . . ?
P2 C22 C25 O5 -10.1(14) . . . . ?
C35 C22 C25 C32 -2.3(16) . . . . ?
P2 C22 C25 C32 167.6(8) . . . . ?
C19 O5 C25 C22 -32.5(14) . . . . ?
C19 O5 C25 C32 149.6(9) . . . . ?
C28 C24 C26 C18 1.5(16) . . . . ?
C39 C24 C26 C18 -174.2(10) . . . . ?
C21 C18 C26 C24 0.8(15) . . . . ?
P2 C18 C26 C24 172.0(8) . . . . ?
C26 C24 C28 C29 -3.0(16) . . . . ?
C39 C24 C28 C29 172.6(11) . . . . ?
C24 C28 C29 C21 2.2(17) . . . . ?
O3 C21 C29 C28 -175.0(9) . . . . ?
C18 C21 C29 C28 0.3(16) . . . . ?
C22 C25 C32 C33 0.2(16) . . . . ?
O5 C25 C32 C33 178.1(10) . . . . ?
C25 C32 C33 C30 2.0(17) . . . . ?
C35 C30 C33 C32 -1.7(18) . . . . ?
C42 C30 C33 C32 179.8(11) . . . . ?
C33 C30 C35 C22 -0.6(17) . . . . ?
C42 C30 C35 C22 177.8(11) . . . . ?
C25 C22 C35 C30 2.6(16) . . . . ?
P2 C22 C35 C30 -166.5(9) . . . . ?
C26 C24 C39 C78 80.0(15) . . . . ?
C28 C24 C39 C78 -95.4(16) . . . . ?
C26 C24 C39 C65 -155.7(12) . . . . ?
C28 C24 C39 C65 28.9(16) . . . . ?
C26 C24 C39 C48 -36.9(16) . . . . ?
C28 C24 C39 C48 147.7(12) . . . . ?
C43 C37 C40 C45 0.8(18) . . . . ?
C46 C37 C40 C45 -143.0(12) . . . . ?
C43 C37 C40 C44 141.7(12) . . . . ?
C46 C37 C40 C44 -2.1(13) . . . . ?
C35 C30 C42 C60 7.5(18) . . . . ?
C33 C30 C42 C60 -174.1(12) . . . . ?
C35 C30 C42 C53 -111.7(13) . . . . ?
C33 C30 C42 C53 66.6(14) . . . . ?
C35 C30 C42 C55 127.5(12) . . . . ?
C33 C30 C42 C55 -54.1(16) . . . . ?
C40 C37 C43 C54 0.1(19) . . . . ?
C46 C37 C43 C54 138.4(14) . . . . ?
C40 C37 C43 C52 -140.1(13) . . . . ?
C46 C37 C43 C52 -1.7(18) . . . . ?
C45 C40 C44 C58 0.5(18) . . . . ?
C37 C40 C44 C58 -141.2(12) . . . . ?
C45 C40 C44 C47 143.2(12) . . . . ?
C37 C40 C44 C47 1.5(13) . . . . ?
C44 C40 C45 C56 0(2) . . . . ?
C37 C40 C45 C56 136.8(14) . . . . ?
C44 C40 C45 C51 -137.9(12) . . . . ?
C37 C40 C45 C51 -1.3(18) . . . . ?
C43 C37 C46 C47 -141.1(13) . . . . ?
C40 C37 C46 C47 1.9(14) . . . . ?
C43 C37 C46 C69 5.8(18) . . . . ?
C40 C37 C46 C69 148.7(12) . . . . ?
C69 C46 C47 C49 2(2) . . . . ?
C37 C46 C47 C49 146.4(13) . . . . ?
C69 C46 C47 C44 -145.5(14) . . . . ?
C37 C46 C47 C44 -1.0(14) . . . . ?
C58 C44 C47 C46 142.9(13) . . . . ?
C40 C44 C47 C46 -0.3(14) . . . . ?
C58 C44 C47 C49 -4.2(19) . . . . ?
C40 C44 C47 C49 -147.4(13) . . . . ?
C46 C47 C49 C50 11(2) . . . 2_656 ?
C44 C47 C49 C50 153.9(14) . . . 2_656 ?
C46 C47 C49 C70 -138.4(17) . . . . ?
C44 C47 C49 C70 4(2) . . . . ?
C40 C45 C51 C54 1.1(18) . . . . ?
C56 C45 C51 C54 -141.2(13) . . . . ?
C40 C45 C51 C77 140.8(13) . . . . ?
C56 C45 C51 C77 -1.5(16) . . . . ?
C37 C43 C52 C66 -2(2) . . . . ?
C54 C43 C52 C66 -146.2(15) . . . . ?
C37 C43 C52 C67 142.9(14) . . . . ?
C54 C43 C52 C67 -1.4(17) . . . . ?
C77 C51 C54 C43 -135.7(15) . . . . ?
C45 C51 C54 C43 0(2) . . . . ?
C77 C51 C54 C74 0(2) . . . . ?
C45 C51 C54 C74 136.0(15) . . . . ?
C37 C43 C54 C51 0(2) . . . . ?
C52 C43 C54 C51 142.8(14) . . . . ?
C37 C43 C54 C74 -142.9(13) . . . . ?
C52 C43 C54 C74 0.2(16) . . . . ?
C40 C45 C56 C72 -1(2) . . . . ?
C51 C45 C56 C72 140.1(16) . . . . ?
C40 C45 C56 C76 -141.4(13) . . . . ?
C51 C45 C56 C76 0.0(15) . . . . ?
C40 C44 C58 C72 0(2) . . . . ?
C47 C44 C58 C72 -139.1(14) . . . . ?
C40 C44 C58 C62 140.4(15) . . . . ?
C47 C44 C58 C62 2(2) . . . . ?
C49 C50 C59 C61 5(3) 2_656 . . . ?
C63 C50 C59 C61 -142(2) . . . . ?
C49 C50 C59 C79 150.1(19) 2_656 . . . ?
C63 C50 C59 C79 2(2) . . . . ?
C79 C59 C61 C71 -134(2) . . . . ?
C50 C59 C61 C71 3(3) . . . . ?
C79 C59 C61 C72 3(3) . . . . ?
C50 C59 C61 C72 140.3(18) . . . . ?
C44 C58 C62 C70 1(3) . . . . ?
C72 C58 C62 C70 144(2) . . . . ?
C44 C58 C62 C71 -143.1(16) . . . . ?
C72 C58 C62 C71 0.3(19) . . . . ?
C49 C50 C63 C69 0(3) 2_656 . . 2_656 ?
C59 C50 C63 C69 147.1(16) . . . 2_656 ?
C49 C50 C63 C80 -146.3(17) 2_656 . . 2_656 ?
C59 C50 C63 C80 1(2) . . . 2_656 ?
C67 C52 C66 C75 13(2) . . . . ?
C43 C52 C66 C75 154.1(14) . . . . ?
C67 C52 C66 C69 -139.5(18) . . . . ?
C43 C52 C66 C69 1(2) . . . . ?
C68 C64 C67 C52 -12(3) . . . . ?
C64 C64 C67 C52 138(2) 2_656 . . . ?
C68 C64 C67 C74 -158(2) . . . . ?
C64 C64 C67 C74 -8(2) 2_656 . . . ?
C66 C52 C67 C64 -1(3) . . . . ?
C43 C52 C67 C64 -147.1(18) . . . . ?
C66 C52 C67 C74 148.0(17) . . . . ?
C43 C52 C67 C74 2.0(19) . . . . ?
C67 C64 C68 C75 12(3) . . . . ?
C64 C64 C68 C75 -137.9(18) 2_656 . . . ?
C67 C64 C68 C82 156.6(17) . . . . ?
C64 C64 C68 C82 7(3) 2_656 . . . ?
C75 C66 C69 C63 1(3) . . . 2_656 ?
C52 C66 C69 C63 151.5(16) . . . 2_656 ?
C75 C66 C69 C46 -147.1(18) . . . . ?
C52 C66 C69 C46 3(3) . . . . ?
C47 C46 C69 C66 136(2) . . . . ?
C37 C46 C69 C66 -7(2) . . . . ?
C47 C46 C69 C63 -13(2) . . . 2_656 ?
C37 C46 C69 C63 -155.6(13) . . . 2_656 ?
C58 C62 C70 C71 -152.8(17) . . . 2_656 ?
C71 C62 C70 C71 -13(2) . . . 2_656 ?
C58 C62 C70 C49 0(3) . . . . ?
C71 C62 C70 C49 139.7(17) . . . . ?
C50 C49 C70 C62 -150.6(18) 2_656 . . . ?
C47 C49 C70 C62 -2(2) . . . . ?
C50 C49 C70 C71 1(2) 2_656 . . 2_656 ?
C47 C49 C70 C71 149.6(15) . . . 2_656 ?
C59 C61 C71 C62 141.6(19) . . . . ?
C72 C61 C71 C62 2(2) . . . . ?
C59 C61 C71 C70 -9(3) . . . 2_656 ?
C72 C61 C71 C70 -148.5(16) . . . 2_656 ?
C70 C62 C71 C61 -148.7(17) . . . . ?
C58 C62 C71 C61 -1.4(19) . . . . ?
C70 C62 C71 C70 0(2) . . . 2_656 ?
C58 C62 C71 C70 147.2(17) . . . 2_656 ?
C45 C56 C72 C58 1(2) . . . . ?
C76 C56 C72 C58 134.3(18) . . . . ?
C45 C56 C72 C61 -136.1(17) . . . . ?
C76 C56 C72 C61 -3(2) . . . . ?
C44 C58 C72 C56 -1(2) . . . . ?
C62 C58 C72 C56 -143.3(16) . . . . ?
C44 C58 C72 C61 143.6(14) . . . . ?
C62 C58 C72 C61 0.9(19) . . . . ?
C59 C61 C72 C56 0(2) . . . . ?
C71 C61 C72 C56 142.1(18) . . . . ?
C59 C61 C72 C58 -144.1(17) . . . . ?
C71 C61 C72 C58 -2(2) . . . . ?
C64 C67 C74 C82 9(3) . . . 2_656 ?
C52 C67 C74 C82 -141.4(18) . . . 2_656 ?
C64 C67 C74 C54 148.6(16) . . . . ?
C52 C67 C74 C54 -2(2) . . . . ?
C51 C54 C74 C82 1(2) . . . 2_656 ?
C43 C54 C74 C82 142.7(17) . . . 2_656 ?
C51 C54 C74 C67 -141.0(18) . . . . ?
C43 C54 C74 C67 1.1(18) . . . . ?
C80 C73 C75 C66 6(3) . . . . ?
C81 C73 C75 C66 149(2) . . . . ?
C80 C73 C75 C68 -144(2) . . . . ?
C81 C73 C75 C68 0(2) . . . . ?
C52 C66 C75 C73 -158(2) . . . . ?
C69 C66 C75 C73 -7(3) . . . . ?
C52 C66 C75 C68 -13(3) . . . . ?
C69 C66 C75 C68 138(3) . . . . ?
C64 C68 C75 C73 150(2) . . . . ?
C82 C68 C75 C73 2(2) . . . . ?
C64 C68 C75 C66 1(3) . . . . ?
C82 C68 C75 C66 -147(2) . . . . ?
C72 C56 C76 C77 -137.0(17) . . . . ?
C45 C56 C76 C77 1.6(17) . . . . ?
C72 C56 C76 C79 4(3) . . . . ?
C45 C56 C76 C79 142.4(17) . . . . ?
C79 C76 C77 C81 -1(3) . . . 2_656 ?
C56 C76 C77 C81 139.5(17) . . . 2_656 ?
C79 C76 C77 C51 -142.6(15) . . . . ?
C56 C76 C77 C51 -2.6(19) . . . . ?
C54 C51 C77 C76 142.7(17) . . . . ?
C45 C51 C77 C76 2.4(18) . . . . ?
C54 C51 C77 C81 -2(2) . . . 2_656 ?
C45 C51 C77 C81 -142.3(16) . . . 2_656 ?
C77 C76 C79 C59 137(2) . . . . ?
C56 C76 C79 C59 -1(3) . . . . ?
C77 C76 C79 C80 -1(2) . . . 2_656 ?
C56 C76 C79 C80 -139(2) . . . 2_656 ?
C61 C59 C79 C76 -2(3) . . . . ?
C50 C59 C79 C76 -144.8(19) . . . . ?
C61 C59 C79 C80 138(2) . . . 2_656 ?
C50 C59 C79 C80 -5(2) . . . 2_656 ?
C75 C73 C80 C79 138(2) . . . 2_656 ?
C81 C73 C80 C79 -1(4) . . . 2_656 ?
C75 C73 C80 C63 0(4) . . . 2_656 ?
C81 C73 C80 C63 -139(2) . . . 2_656 ?
C75 C73 C81 C82 -2(3) . . . . ?
C80 C73 C81 C82 141(3) . . . . ?
C75 C73 C81 C77 -143(2) . . . 2_656 ?
C80 C73 C81 C77 0(4) . . . 2_656 ?
C77 C81 C82 C74 -2(4) 2_656 . . 2_656 ?
C73 C81 C82 C74 -141(2) . . . 2_656 ?
C77 C81 C82 C68 142.6(18) 2_656 . . . ?
C73 C81 C82 C68 3(3) . . . . ?
C64 C68 C82 C81 -152(2) . . . . ?
C75 C68 C82 C81 -3(3) . . . . ?
C64 C68 C82 C74 -6(3) . . . 2_656 ?
C75 C68 C82 C74 143(2) . . . 2_656 ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.188

_shelxl_version_number           2014/6


