# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_okabe01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H72 O P2'
_chemical_formula_weight         714.99

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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   15.1477(6)
_cell_length_b                   18.6492(7)
_cell_length_c                   16.6712(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4075(13)
_cell_angle_gamma                90.00
_cell_volume                     4384.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41578
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10032
_reflns_number_gt                7957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1000P)²+0.0000P] 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         10032
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.16239(2) 0.155308(18) 0.37311(2) 0.01705(10) Uani 1 1 d . . .
P2 P 0.02101(3) 0.03071(2) 0.32631(2) 0.02379(11) Uani 1 1 d . . .
O1 O 0.10548(7) 0.13235(5) 0.26935(6) 0.0208(2) Uani 1 1 d . . .
C1 C 0.28847(9) 0.12628(7) 0.41019(8) 0.0166(3) Uani 1 1 d . . .
C2 C 0.33320(9) 0.13178(7) 0.50219(8) 0.0174(3) Uani 1 1 d . . .
C3 C 0.34727(9) 0.11534(7) 0.36042(8) 0.0175(3) Uani 1 1 d . . .
C4 C 0.44467(10) 0.12104(7) 0.40189(9) 0.0199(3) Uani 1 1 d . . .
C20 C -0.16817(9) -0.12439(7) 0.19380(8) 0.0179(3) Uani 1 1 d . . .
C26 C -0.00036(10) -0.14278(8) 0.29807(9) 0.0240(3) Uani 1 1 d . . .
C21 C -0.17876(10) 0.01727(7) 0.24328(8) 0.0193(3) Uani 1 1 d . . .
C46 C 0.18328(10) 0.24996(7) 0.35410(9) 0.0204(3) Uani 1 1 d . . .
C22 C -0.25560(10) -0.01679(7) 0.18053(8) 0.0189(3) Uani 1 1 d . . .
C5 C 0.43205(10) 0.13772(7) 0.53784(8) 0.0193(3) Uani 1 1 d . . .
C23 C -0.08781(9) -0.09376(7) 0.25461(8) 0.0184(3) Uani 1 1 d . . .
C38 C 0.03249(9) 0.08184(7) 0.24613(8) 0.0201(3) Uani 1 1 d . . .
C7 C 0.26268(11) 0.15572(8) 0.20412(9) 0.0252(3) Uani 1 1 d . . .
C15 C 0.21207(11) 0.06682(8) 0.55047(9) 0.0239(3) Uani 1 1 d . . .
C6 C 0.48925(9) 0.13480(7) 0.48969(8) 0.0188(3) Uani 1 1 d . . .
C8 C 0.39206(12) 0.06830(10) 0.23547(10) 0.0304(3) Uani 1 1 d . . .
C40 C -0.01775(9) 0.08470(7) 0.15111(8) 0.0205(3) Uani 1 1 d . . .
C41 C -0.02223(11) 0.14954(8) 0.10726(9) 0.0267(3) Uani 1 1 d . . .
C24 C -0.25085(9) -0.08559(7) 0.15160(8) 0.0174(3) Uani 1 1 d . . .
C42 C -0.06562(11) 0.15329(9) 0.01805(10) 0.0286(3) Uani 1 1 d . . .
C30 C -0.33196(9) -0.12055(7) 0.07760(8) 0.0194(3) Uani 1 1 d . . .
C16 C 0.28143(10) 0.13039(8) 0.56803(8) 0.0215(3) Uani 1 1 d . . .
C31 C -0.29733(12) -0.13375(10) 0.00310(10) 0.0305(3) Uani 1 1 d . . .
C43 C -0.05761(10) 0.02366(8) 0.10288(9) 0.0238(3) Uani 1 1 d . . .
C44 C -0.10420(11) 0.09214(9) -0.02909(9) 0.0284(3) Uani 1 1 d . . .
C17 C 0.23044(12) 0.20132(9) 0.57045(11) 0.0305(3) Uani 1 1 d . . .
C34 C -0.19909(11) 0.09097(7) 0.27705(9) 0.0250(3) Uani 1 1 d . . .
C47 C 0.09298(11) 0.29478(8) 0.33300(10) 0.0266(3) Uani 1 1 d . . .
C11 C 0.59750(10) 0.14102(8) 0.52939(9) 0.0235(3) Uani 1 1 d . . .
C9 C 0.31060(10) 0.09289(8) 0.26384(8) 0.0218(3) Uani 1 1 d . . .
C25 C -0.09055(10) -0.01895(7) 0.27235(8) 0.0192(3) Uani 1 1 d . . .
C45 C -0.09975(11) 0.02781(9) 0.01338(9) 0.0275(3) Uani 1 1 d . . .
C35 C -0.18556(16) 0.15327(8) 0.22237(11) 0.0359(4) Uani 1 1 d . . .
C36 C -0.13811(14) 0.10389(9) 0.37276(10) 0.0327(4) Uani 1 1 d . . .
C27 C 0.03988(14) -0.13170(10) 0.39681(10) 0.0361(4) Uani 1 1 d . . .
C12 C 0.63261(12) 0.15937(11) 0.62567(11) 0.0362(4) Uani 1 1 d . . .
C13 C 0.64148(12) 0.06931(10) 0.51883(12) 0.0342(4) Uani 1 1 d . . .
C28 C 0.07631(12) -0.12960(10) 0.25942(13) 0.0371(4) Uani 1 1 d . . .
C32 C -0.41957(11) -0.07221(9) 0.04364(11) 0.0316(3) Uani 1 1 d . . .
C37 C -0.30279(14) 0.09351(10) 0.27163(12) 0.0373(4) Uani 1 1 d . . .
C10 C 0.24487(12) 0.02734(8) 0.24996(10) 0.0273(3) Uani 1 1 d . . .
C48 C 0.11301(13) 0.37487(8) 0.34958(12) 0.0346(4) Uani 1 1 d . . .
C33 C -0.36092(13) -0.19162(9) 0.10632(11) 0.0332(4) Uani 1 1 d . . .
C29 C -0.02677(12) -0.22257(8) 0.28417(11) 0.0310(3) Uani 1 1 d . . .
C18 C 0.35241(12) 0.11847(12) 0.66093(9) 0.0357(4) Uani 1 1 d . . .
C14 C 0.63139(13) 0.20023(11) 0.48364(14) 0.0417(4) Uani 1 1 d . . .
C49 C 0.15647(14) 0.39306(10) 0.44454(13) 0.0413(4) Uani 1 1 d . . .
H6 H -0.3127(12) 0.0069(9) 0.1573(10) 0.021(4) Uiso 1 1 d . . .
H7 H -0.1647(11) -0.1746(9) 0.1794(9) 0.016(4) Uiso 1 1 d . . .
H1 H 0.0053(14) 0.1922(11) 0.1399(12) 0.041(5) Uiso 1 1 d . . .
H10 H 0.2064(12) 0.1733(9) 0.2101(10) 0.025(4) Uiso 1 1 d . . .
H8 H 0.4831(12) 0.1129(9) 0.3706(11) 0.028(4) Uiso 1 1 d . . .
H18 H 0.1742(14) 0.2104(10) 0.5176(12) 0.037(5) Uiso 1 1 d . . .
H11 H 0.3618(13) 0.0471(10) 0.1736(12) 0.037(5) Uiso 1 1 d . . .
H16 H 0.2308(12) 0.2648(9) 0.4083(11) 0.027(4) Uiso 1 1 d . . .
H12 H 0.4341(14) 0.1087(10) 0.2339(11) 0.034(5) Uiso 1 1 d . . .
H2 H -0.1345(12) 0.0960(9) -0.0932(11) 0.028(4) Uiso 1 1 d . . .
H9 H 0.4626(11) 0.1447(8) 0.6001(10) 0.019(4) Uiso 1 1 d . . .
H3 H -0.0542(12) -0.0207(10) 0.1298(11) 0.029(4) Uiso 1 1 d . . .
H27 H -0.0429(13) -0.2369(10) 0.2229(12) 0.039(5) Uiso 1 1 d . . .
H21 H -0.4149(13) -0.2134(10) 0.0587(12) 0.034(5) Uiso 1 1 d . . .
H13 H 0.4260(12) 0.0301(9) 0.2713(10) 0.021(4) Uiso 1 1 d . . .
H19 H 0.2096(14) 0.2009(10) 0.6209(12) 0.041(5) Uiso 1 1 d . . .
H28 H 0.0260(13) -0.2501(11) 0.3178(12) 0.037(5) Uiso 1 1 d . . .
H22 H -0.3832(14) -0.1858(11) 0.1537(13) 0.041(5) Uiso 1 1 d . . .
H20 H 0.2705(13) 0.2445(11) 0.5763(12) 0.040(5) Uiso 1 1 d . . .
H29 H -0.0768(15) -0.2350(11) 0.3047(12) 0.042(5) Uiso 1 1 d . . .
H14 H 0.2438(13) 0.1413(10) 0.1468(13) 0.038(5) Uiso 1 1 d . . .
H24 H -0.4031(14) -0.0261(12) 0.0242(13) 0.044(5) Uiso 1 1 d . . .
H4 H -0.1265(13) -0.0162(10) -0.0180(12) 0.034(5) Uiso 1 1 d . . .
H15 H 0.3078(14) 0.1965(11) 0.2156(11) 0.037(5) Uiso 1 1 d . . .
H23 H -0.3096(15) -0.2259(12) 0.1239(13) 0.049(6) Uiso 1 1 d . . .
H17 H 0.2105(13) 0.2559(10) 0.3115(12) 0.034(5) Uiso 1 1 d . . .
H5 H -0.0693(14) 0.1980(12) -0.0122(13) 0.045(5) Uiso 1 1 d . . .
H25 H -0.4725(15) -0.0986(11) -0.0026(13) 0.044(5) Uiso 1 1 d . . .
H26 H -0.4491(14) -0.0631(11) 0.0873(13) 0.046(5) Uiso 1 1 d . . .
H42 H 0.1608(13) 0.0730(10) 0.4953(12) 0.036(5) Uiso 1 1 d . . .
H39 H 0.1997(13) 0.0320(10) 0.2773(11) 0.031(5) Uiso 1 1 d . . .
H36 H -0.2431(16) -0.1679(12) 0.0181(13) 0.049(6) Uiso 1 1 d . . .
H37 H -0.3485(13) -0.1563(10) -0.0460(12) 0.034(5) Uiso 1 1 d . . .
H40 H 0.2815(14) -0.0168(11) 0.2739(12) 0.038(5) Uiso 1 1 d . . .
H57 H -0.2096(12) 0.1981(10) 0.2375(11) 0.033(5) Uiso 1 1 d . . .
H43 H 0.3908(14) 0.1612(11) 0.6823(12) 0.039(5) Uiso 1 1 d . . .
H44 H 0.3162(14) 0.1129(10) 0.6979(12) 0.040(5) Uiso 1 1 d . . .
H38 H -0.2792(14) -0.0862(11) -0.0184(12) 0.041(5) Uiso 1 1 d . . .
H30 H 0.0455(15) -0.1402(12) 0.1924(14) 0.050(6) Uiso 1 1 d . . .
H58 H -0.2212(15) 0.1451(11) 0.1587(14) 0.045(5) Uiso 1 1 d . . .
H59 H -0.0748(14) 0.1155(10) 0.3805(11) 0.033(5) Uiso 1 1 d . . .
H60 H -0.1207(14) 0.1586(10) 0.2295(12) 0.033(5) Uiso 1 1 d . . .
H45 H 0.1840(13) 0.0647(10) 0.5951(11) 0.033(5) Uiso 1 1 d . . .
H48 H 0.7024(17) 0.2025(11) 0.5058(13) 0.055(6) Uiso 1 1 d . . .
H31 H 0.1003(14) -0.0829(12) 0.2689(12) 0.042(5) Uiso 1 1 d . . .
H49 H 0.6099(16) 0.1891(12) 0.4193(15) 0.056(6) Uiso 1 1 d . . .
H61 H -0.1365(16) 0.0602(13) 0.4081(14) 0.058(6) Uiso 1 1 d . . .
H62 H -0.3496(15) 0.0946(11) 0.2117(14) 0.042(5) Uiso 1 1 d . . .
H63 H -0.1647(15) 0.1444(12) 0.3943(13) 0.046(6) Uiso 1 1 d . . .
H32 H 0.0645(14) -0.0857(12) 0.4164(13) 0.045(5) Uiso 1 1 d . . .
H33 H 0.1286(16) -0.1655(12) 0.2878(13) 0.053(6) Uiso 1 1 d . . .
H50 H 0.6171(16) 0.0316(13) 0.5465(14) 0.059(7) Uiso 1 1 d . . .
H34 H -0.0117(16) -0.1431(11) 0.4176(13) 0.048(6) Uiso 1 1 d . . .
H46 H 0.2460(13) 0.0227(10) 0.5526(11) 0.035(5) Uiso 1 1 d . . .
H51 H 0.6041(15) 0.2057(12) 0.6361(13) 0.049(6) Uiso 1 1 d . . .
H64 H -0.3149(14) 0.1384(11) 0.3002(13) 0.043(5) Uiso 1 1 d . . .
H52 H 0.6232(14) 0.0577(11) 0.4554(13) 0.039(5) Uiso 1 1 d . . .
H53 H 0.6138(16) 0.1199(13) 0.6624(14) 0.058(6) Uiso 1 1 d . . .
H65 H -0.3203(15) 0.0521(13) 0.2959(13) 0.052(6) Uiso 1 1 d . . .
H54 H 0.7125(17) 0.0726(12) 0.5438(14) 0.055(6) Uiso 1 1 d . . .
H41 H 0.2125(15) 0.0201(11) 0.1908(14) 0.051(6) Uiso 1 1 d . . .
H35 H 0.0952(15) -0.1669(11) 0.4237(13) 0.046(5) Uiso 1 1 d . . .
H47 H 0.3916(16) 0.0750(12) 0.6647(13) 0.051(6) Uiso 1 1 d . . .
H55 H 0.6052(15) 0.2458(13) 0.4891(13) 0.051(6) Uiso 1 1 d . . .
H56 H 0.7000(18) 0.1625(12) 0.6491(14) 0.054(6) Uiso 1 1 d . . .
H66 H 0.0537(13) 0.2863(10) 0.2747(12) 0.037(5) Uiso 1 1 d . . .
H68 H 0.1581(15) 0.3899(11) 0.3202(12) 0.042(5) Uiso 1 1 d . . .
H67 H 0.0563(12) 0.2777(9) 0.3681(11) 0.030(4) Uiso 1 1 d . . .
H70 H 0.2159(15) 0.3696(11) 0.4740(12) 0.040(5) Uiso 1 1 d . . .
H69 H 0.0545(15) 0.4001(11) 0.3248(12) 0.044(5) Uiso 1 1 d . . .
H71 H 0.1126(16) 0.3786(12) 0.4747(13) 0.052(6) Uiso 1 1 d . . .
H72 H 0.1696(16) 0.4461(14) 0.4525(14) 0.063(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6823(10) . ?
P1 C46 1.8411(14) . ?
P1 C1 1.8604(13) . ?
P2 C38 1.7018(14) . ?
P2 C25 1.8474(13) . ?
O1 C38 1.3953(15) . ?
C1 C3 1.4363(18) . ?
C1 C2 1.4365(17) . ?
C2 C5 1.3992(19) . ?
C2 C16 1.5648(18) . ?
C3 C4 1.3862(19) . ?
C3 C9 1.5567(17) . ?
C4 C6 1.3938(19) . ?
C20 C23 1.3911(18) . ?
C20 C24 1.3943(18) . ?
C26 C29 1.536(2) . ?
C26 C28 1.540(2) . ?
C26 C27 1.546(2) . ?
C26 C23 1.5540(19) . ?
C21 C22 1.4014(19) . ?
C21 C25 1.4155(19) . ?
C21 C34 1.5580(19) . ?
C46 C47 1.5305(19) . ?
C22 C24 1.3818(19) . ?
C5 C6 1.3805(19) . ?
C23 C25 1.4299(19) . ?
C38 C40 1.4870(18) . ?
C7 C9 1.537(2) . ?
C15 C16 1.5398(19) . ?
C6 C11 1.5322(19) . ?
C8 C9 1.544(2) . ?
C40 C43 1.3975(19) . ?
C40 C41 1.402(2) . ?
C41 C42 1.391(2) . ?
C24 C30 1.5330(18) . ?
C42 C44 1.387(2) . ?
C30 C33 1.527(2) . ?
C30 C32 1.532(2) . ?
C30 C31 1.5343(19) . ?
C16 C17 1.540(2) . ?
C16 C18 1.545(2) . ?
C43 C45 1.394(2) . ?
C44 C45 1.382(2) . ?
C34 C35 1.536(2) . ?
C34 C37 1.541(2) . ?
C34 C36 1.543(2) . ?
C47 C48 1.529(2) . ?
C11 C13 1.533(2) . ?
C11 C14 1.533(2) . ?
C11 C12 1.534(2) . ?
C9 C10 1.540(2) . ?
C48 C49 1.515(3) . ?

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 C46 97.06(6) . . ?
O1 P1 C1 110.25(5) . . ?
C46 P1 C1 96.66(6) . . ?
C38 P2 C25 103.65(6) . . ?
C38 O1 P1 120.93(8) . . ?
C3 C1 C2 118.47(11) . . ?
C3 C1 P1 128.85(10) . . ?
C2 C1 P1 111.16(9) . . ?
C5 C2 C1 118.28(11) . . ?
C5 C2 C16 115.84(11) . . ?
C1 C2 C16 125.87(11) . . ?
C4 C3 C1 118.20(11) . . ?
C4 C3 C9 116.71(11) . . ?
C1 C3 C9 124.98(12) . . ?
C3 C4 C6 123.88(12) . . ?
C23 C20 C24 122.72(12) . . ?
C29 C26 C28 106.63(13) . . ?
C29 C26 C27 105.66(13) . . ?
C28 C26 C27 111.08(14) . . ?
C29 C26 C23 111.64(11) . . ?
C28 C26 C23 110.84(12) . . ?
C27 C26 C23 110.82(12) . . ?
C22 C21 C25 117.53(12) . . ?
C22 C21 C34 116.73(12) . . ?
C25 C21 C34 125.71(12) . . ?
C47 C46 P1 111.58(10) . . ?
C24 C22 C21 123.14(12) . . ?
C6 C5 C2 123.46(12) . . ?
C20 C23 C25 117.88(12) . . ?
C20 C23 C26 117.93(12) . . ?
C25 C23 C26 124.18(12) . . ?
O1 C38 C40 108.48(11) . . ?
O1 C38 P2 117.26(9) . . ?
C40 C38 P2 134.23(10) . . ?
C5 C6 C4 116.84(12) . . ?
C5 C6 C11 123.07(12) . . ?
C4 C6 C11 119.96(12) . . ?
C43 C40 C41 118.30(13) . . ?
C43 C40 C38 121.96(12) . . ?
C41 C40 C38 119.68(12) . . ?
C42 C41 C40 121.00(14) . . ?
C22 C24 C20 117.22(12) . . ?
C22 C24 C30 123.18(12) . . ?
C20 C24 C30 119.59(11) . . ?
C44 C42 C41 120.09(14) . . ?
C33 C30 C32 108.51(13) . . ?
C33 C30 C24 110.76(11) . . ?
C32 C30 C24 112.27(12) . . ?
C33 C30 C31 109.68(13) . . ?
C32 C30 C31 107.53(12) . . ?
C24 C30 C31 108.01(11) . . ?
C17 C16 C15 110.63(12) . . ?
C17 C16 C18 105.63(13) . . ?
C15 C16 C18 104.87(12) . . ?
C17 C16 C2 112.88(12) . . ?
C15 C16 C2 111.17(11) . . ?
C18 C16 C2 111.22(12) . . ?
C45 C43 C40 120.22(14) . . ?
C45 C44 C42 119.45(13) . . ?
C35 C34 C37 107.22(14) . . ?
C35 C34 C36 109.66(13) . . ?
C37 C34 C36 105.57(13) . . ?
C35 C34 C21 111.47(12) . . ?
C37 C34 C21 109.74(12) . . ?
C36 C34 C21 112.87(12) . . ?
C48 C47 C46 112.97(13) . . ?
C6 C11 C13 109.02(12) . . ?
C6 C11 C14 109.85(12) . . ?
C13 C11 C14 109.43(14) . . ?
C6 C11 C12 112.12(12) . . ?
C13 C11 C12 108.40(13) . . ?
C14 C11 C12 107.98(14) . . ?
C7 C9 C10 112.41(12) . . ?
C7 C9 C8 105.63(12) . . ?
C10 C9 C8 105.27(12) . . ?
C7 C9 C3 111.75(11) . . ?
C10 C9 C3 109.63(11) . . ?
C8 C9 C3 111.93(11) . . ?
C21 C25 C23 119.34(12) . . ?
C21 C25 P2 120.58(10) . . ?
C23 C25 P2 119.95(10) . . ?
C44 C45 C43 120.94(14) . . ?
C49 C48 C47 112.93(15) . . ?

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
C46 P1 O1 C38 -145.89(10) . . . . ?
C1 P1 O1 C38 114.30(10) . . . . ?
O1 P1 C1 C3 26.44(13) . . . . ?
C46 P1 C1 C3 -73.64(13) . . . . ?
O1 P1 C1 C2 -168.09(9) . . . . ?
C46 P1 C1 C2 91.84(10) . . . . ?
C3 C1 C2 C5 10.03(18) . . . . ?
P1 C1 C2 C5 -157.13(10) . . . . ?
C3 C1 C2 C16 -168.79(12) . . . . ?
P1 C1 C2 C16 24.05(16) . . . . ?
C2 C1 C3 C4 -9.24(18) . . . . ?
P1 C1 C3 C4 155.33(11) . . . . ?
C2 C1 C3 C9 166.87(12) . . . . ?
P1 C1 C3 C9 -28.56(19) . . . . ?
C1 C3 C4 C6 1.9(2) . . . . ?
C9 C3 C4 C6 -174.57(12) . . . . ?
O1 P1 C46 C47 76.07(11) . . . . ?
C1 P1 C46 C47 -172.48(10) . . . . ?
C25 C21 C22 C24 5.45(19) . . . . ?
C34 C21 C22 C24 -172.64(12) . . . . ?
C1 C2 C5 C6 -3.5(2) . . . . ?
C16 C2 C5 C6 175.42(12) . . . . ?
C24 C20 C23 C25 -1.48(19) . . . . ?
C24 C20 C23 C26 179.28(12) . . . . ?
C29 C26 C23 C20 -15.62(18) . . . . ?
C28 C26 C23 C20 103.09(15) . . . . ?
C27 C26 C23 C20 -133.10(14) . . . . ?
C29 C26 C23 C25 165.19(13) . . . . ?
C28 C26 C23 C25 -76.10(17) . . . . ?
C27 C26 C23 C25 47.71(18) . . . . ?
P1 O1 C38 C40 167.47(9) . . . . ?
P1 O1 C38 P2 -14.11(14) . . . . ?
C25 P2 C38 O1 172.66(10) . . . . ?
C25 P2 C38 C40 -9.43(16) . . . . ?
C2 C5 C6 C4 -3.8(2) . . . . ?
C2 C5 C6 C11 -179.71(13) . . . . ?
C3 C4 C6 C5 4.7(2) . . . . ?
C3 C4 C6 C11 -179.27(13) . . . . ?
O1 C38 C40 C43 146.89(13) . . . . ?
P2 C38 C40 C43 -31.1(2) . . . . ?
O1 C38 C40 C41 -30.24(18) . . . . ?
P2 C38 C40 C41 151.72(13) . . . . ?
C43 C40 C41 C42 0.3(2) . . . . ?
C38 C40 C41 C42 177.56(14) . . . . ?
C21 C22 C24 C20 6.55(19) . . . . ?
C21 C22 C24 C30 -174.58(12) . . . . ?
C23 C20 C24 C22 -8.59(19) . . . . ?
C23 C20 C24 C30 172.51(12) . . . . ?
C40 C41 C42 C44 -0.9(2) . . . . ?
C22 C24 C30 C33 -124.65(15) . . . . ?
C20 C24 C30 C33 54.18(17) . . . . ?
C22 C24 C30 C32 -3.18(18) . . . . ?
C20 C24 C30 C32 175.66(12) . . . . ?
C22 C24 C30 C31 115.22(14) . . . . ?
C20 C24 C30 C31 -65.95(15) . . . . ?
C5 C2 C16 C17 105.44(14) . . . . ?
C1 C2 C16 C17 -75.71(17) . . . . ?
C5 C2 C16 C15 -129.56(13) . . . . ?
C1 C2 C16 C15 49.29(18) . . . . ?
C5 C2 C16 C18 -13.09(18) . . . . ?
C1 C2 C16 C18 165.75(14) . . . . ?
C41 C40 C43 C45 0.6(2) . . . . ?
C38 C40 C43 C45 -176.59(13) . . . . ?
C41 C42 C44 C45 0.5(2) . . . . ?
C22 C21 C34 C35 -89.29(16) . . . . ?
C25 C21 C34 C35 92.79(17) . . . . ?
C22 C21 C34 C37 29.33(17) . . . . ?
C25 C21 C34 C37 -148.59(14) . . . . ?
C22 C21 C34 C36 146.78(13) . . . . ?
C25 C21 C34 C36 -31.14(19) . . . . ?
P1 C46 C47 C48 158.59(11) . . . . ?
C5 C6 C11 C13 113.41(15) . . . . ?
C4 C6 C11 C13 -62.38(17) . . . . ?
C5 C6 C11 C14 -126.68(16) . . . . ?
C4 C6 C11 C14 57.53(18) . . . . ?
C5 C6 C11 C12 -6.6(2) . . . . ?
C4 C6 C11 C12 177.59(13) . . . . ?
C4 C3 C9 C7 -108.48(14) . . . . ?
C1 C3 C9 C7 75.36(16) . . . . ?
C4 C3 C9 C10 126.19(13) . . . . ?
C1 C3 C9 C10 -49.96(17) . . . . ?
C4 C3 C9 C8 9.76(17) . . . . ?
C1 C3 C9 C8 -166.40(13) . . . . ?
C22 C21 C25 C23 -15.70(18) . . . . ?
C34 C21 C25 C23 162.20(12) . . . . ?
C22 C21 C25 P2 160.25(10) . . . . ?
C34 C21 C25 P2 -21.85(18) . . . . ?
C20 C23 C25 C21 13.85(18) . . . . ?
C26 C23 C25 C21 -166.96(12) . . . . ?
C20 C23 C25 P2 -162.12(10) . . . . ?
C26 C23 C25 P2 17.06(17) . . . . ?
C38 P2 C25 C21 -68.83(12) . . . . ?
C38 P2 C25 C23 107.09(11) . . . . ?
C42 C44 C45 C43 0.4(2) . . . . ?
C40 C43 C45 C44 -1.0(2) . . . . ?
C46 C47 C48 C49 -70.65(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 1000474'
