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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_01_pe10f21_0m
#TrackingRef '18893_web_deposit_cif_file_0_JordiBenet-Buchholz_1364379565.01 PE10f21_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H38 B O2 P'
_chemical_formula_weight         376.30

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'
B B 0.0013 0.0007 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_chemical_absolute_configuration ad

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

_cell_length_a                   9.880
_cell_length_b                   10.507
_cell_length_c                   20.929
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2172.6
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      36.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            28028
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         36.43
_reflns_number_total             10164
_reflns_number_gt                9515
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.1023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         10164
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
B1 B 0.42510(11) 0.25165(9) 0.45362(5) 0.02018(16) Uani 1 1 d . . .
H1A H 0.3771 0.1906 0.4264 0.030 Uiso 1 1 calc R . .
H1B H 0.3710 0.2692 0.4919 0.030 Uiso 1 1 calc R . .
H1C H 0.5127 0.2159 0.4663 0.030 Uiso 1 1 calc R . .
C1 C 0.57535(8) 0.38942(7) 0.34092(3) 0.01363(12) Uani 1 1 d . . .
H1 H 0.6656 0.4143 0.3586 0.016 Uiso 1 1 calc R . .
C2 C 0.55123(9) 0.47544(8) 0.28254(4) 0.01637(12) Uani 1 1 d . . .
H2A H 0.4638 0.4530 0.2624 0.020 Uiso 1 1 calc R . .
H2B H 0.5463 0.5653 0.2965 0.020 Uiso 1 1 calc R . .
C3 C 0.66549(9) 0.46023(9) 0.23358(4) 0.02052(15) Uani 1 1 d . . .
H3A H 0.6445 0.5118 0.1953 0.025 Uiso 1 1 calc R . .
H3B H 0.7509 0.4927 0.2521 0.025 Uiso 1 1 calc R . .
C4 C 0.68464(11) 0.32109(10) 0.21381(4) 0.02422(17) Uani 1 1 d . . .
H4A H 0.6040 0.2920 0.1898 0.029 Uiso 1 1 calc R . .
H4B H 0.7642 0.3141 0.1853 0.029 Uiso 1 1 calc R . .
C5 C 0.70532(10) 0.23605(9) 0.27199(4) 0.02114(15) Uani 1 1 d . . .
H5A H 0.7914 0.2591 0.2932 0.025 Uiso 1 1 calc R . .
H5B H 0.7120 0.1463 0.2580 0.025 Uiso 1 1 calc R . .
C6 C 0.58893(9) 0.24947(8) 0.31960(4) 0.01882(14) Uani 1 1 d . . .
H6A H 0.6062 0.1949 0.3573 0.023 Uiso 1 1 calc R . .
H6B H 0.5034 0.2211 0.2995 0.023 Uiso 1 1 calc R . .
C7 C 0.29394(8) 0.46910(8) 0.37391(4) 0.01499(12) Uani 1 1 d . . .
H7 H 0.3157 0.5433 0.3458 0.018 Uiso 1 1 calc R . .
C8 C 0.22654(9) 0.36545(9) 0.33240(4) 0.02098(15) Uani 1 1 d . . .
H8A H 0.2893 0.3400 0.2978 0.025 Uiso 1 1 calc R . .
H8B H 0.2080 0.2895 0.3590 0.025 Uiso 1 1 calc R . .
C9 C 0.09430(9) 0.41338(12) 0.30318(4) 0.02601(18) Uani 1 1 d . . .
H9A H 0.1138 0.4846 0.2736 0.031 Uiso 1 1 calc R . .
H9B H 0.0516 0.3441 0.2783 0.031 Uiso 1 1 calc R . .
C10 C -0.00301(9) 0.45825(12) 0.35486(5) 0.0290(2) Uani 1 1 d . . .
H10A H -0.0291 0.3853 0.3821 0.035 Uiso 1 1 calc R . .
H10B H -0.0861 0.4924 0.3348 0.035 Uiso 1 1 calc R . .
C11 C 0.06243(9) 0.56131(11) 0.39602(5) 0.02648(18) Uani 1 1 d . . .
H11A H -0.0010 0.5865 0.4304 0.032 Uiso 1 1 calc R . .
H11B H 0.0808 0.6373 0.3694 0.032 Uiso 1 1 calc R . .
C12 C 0.19473(8) 0.51436(9) 0.42572(4) 0.01930(14) Uani 1 1 d . . .
H12A H 0.1753 0.4433 0.4554 0.023 Uiso 1 1 calc R . .
H12B H 0.2367 0.5841 0.4506 0.023 Uiso 1 1 calc R . .
C13 C 0.51728(7) 0.53003(7) 0.46297(3) 0.01267(11) Uani 1 1 d . . .
H13 H 0.4389 0.5487 0.4917 0.015 Uiso 1 1 calc R . .
C14 C 0.55698(8) 0.65837(7) 0.43558(4) 0.01365(11) Uani 1 1 d . . .
C15 C 0.48041(9) 0.76586(7) 0.45166(4) 0.01832(14) Uani 1 1 d . . .
H15 H 0.4014 0.7563 0.4771 0.022 Uiso 1 1 calc R . .
C16 C 0.51865(10) 0.88677(8) 0.43089(5) 0.02448(17) Uani 1 1 d . . .
H16 H 0.4657 0.9587 0.4423 0.029 Uiso 1 1 calc R . .
C17 C 0.63313(11) 0.90255(9) 0.39380(5) 0.02745(18) Uani 1 1 d . . .
H17 H 0.6586 0.9850 0.3795 0.033 Uiso 1 1 calc R . .
C18 C 0.71088(11) 0.79698(9) 0.37748(5) 0.02481(17) Uani 1 1 d . . .
H18 H 0.7901 0.8074 0.3523 0.030 Uiso 1 1 calc R . .
C19 C 0.67273(9) 0.67606(7) 0.39800(4) 0.01875(14) Uani 1 1 d . . .
H19 H 0.7261 0.6045 0.3863 0.023 Uiso 1 1 calc R . .
C20 C 0.62593(8) 0.47238(8) 0.50727(4) 0.01457(12) Uani 1 1 d . . .
H20 H 0.5954 0.3860 0.5212 0.017 Uiso 1 1 calc R . .
C21 C 0.64648(9) 0.55556(9) 0.56659(4) 0.01870(14) Uani 1 1 d . . .
H21A H 0.7183 0.5176 0.5935 0.022 Uiso 1 1 calc R . .
H21B H 0.6776 0.6410 0.5530 0.022 Uiso 1 1 calc R . .
C22 C 0.49066(12) 0.45577(11) 0.63643(5) 0.0301(2) Uani 1 1 d . . .
H22A H 0.4612 0.3913 0.6056 0.045 Uiso 1 1 calc R . .
H22B H 0.4167 0.4740 0.6663 0.045 Uiso 1 1 calc R . .
H22C H 0.5692 0.4240 0.6602 0.045 Uiso 1 1 calc R . .
O1 O 0.75068(6) 0.46010(6) 0.47397(3) 0.02044(12) Uani 1 1 d . . .
H1O H 0.7923 0.3957 0.4874 0.031 Uiso 1 1 calc R . .
O2 O 0.52671(7) 0.56867(7) 0.60352(3) 0.02232(12) Uani 1 1 d . . .
P1 P 0.453595(19) 0.407529(17) 0.407042(9) 0.01188(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 P1 1.9266(9) . ?
C1 C2 1.5384(10) . ?
C1 C6 1.5424(11) . ?
C1 P1 1.8435(8) . ?
C2 C3 1.5329(12) . ?
C3 C4 1.5312(14) . ?
C4 C5 1.5241(13) . ?
C5 C6 1.5283(12) . ?
C7 C12 1.5371(12) . ?
C7 C8 1.5442(12) . ?
C7 P1 1.8406(8) . ?
C8 C9 1.5279(13) . ?
C9 C10 1.5221(14) . ?
C10 C11 1.5272(15) . ?
C11 C12 1.5292(13) . ?
C13 C14 1.5168(10) . ?
C13 C20 1.5424(10) . ?
C13 P1 1.8500(7) . ?
C14 C19 1.4003(12) . ?
C14 C15 1.4004(11) . ?
C15 C16 1.3948(12) . ?
C16 C17 1.3818(15) . ?
C17 C18 1.3918(14) . ?
C18 C19 1.3932(12) . ?
C20 O1 1.4218(10) . ?
C20 C21 1.5318(11) . ?
C21 O2 1.4201(11) . ?
C22 O2 1.4172(13) . ?

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 110.11(6) . . ?
C2 C1 P1 115.76(5) . . ?
C6 C1 P1 111.86(5) . . ?
C3 C2 C1 110.83(7) . . ?
C4 C3 C2 111.79(7) . . ?
C5 C4 C3 111.13(7) . . ?
C4 C5 C6 111.47(7) . . ?
C5 C6 C1 110.00(7) . . ?
C12 C7 C8 109.89(7) . . ?
C12 C7 P1 112.92(5) . . ?
C8 C7 P1 109.49(6) . . ?
C9 C8 C7 111.19(8) . . ?
C10 C9 C8 110.97(8) . . ?
C9 C10 C11 110.67(8) . . ?
C10 C11 C12 111.25(8) . . ?
C11 C12 C7 110.98(7) . . ?
C14 C13 C20 113.35(6) . . ?
C14 C13 P1 117.87(5) . . ?
C20 C13 P1 110.11(5) . . ?
C19 C14 C15 117.98(7) . . ?
C19 C14 C13 122.78(7) . . ?
C15 C14 C13 119.11(7) . . ?
C16 C15 C14 120.89(8) . . ?
C17 C16 C15 120.40(8) . . ?
C16 C17 C18 119.61(8) . . ?
C17 C18 C19 120.12(9) . . ?
C18 C19 C14 121.00(8) . . ?
O1 C20 C21 109.52(6) . . ?
O1 C20 C13 110.13(6) . . ?
C21 C20 C13 110.82(6) . . ?
O2 C21 C20 112.71(7) . . ?
C22 O2 C21 113.13(7) . . ?
C7 P1 C1 108.22(3) . . ?
C7 P1 C13 106.58(3) . . ?
C1 P1 C13 108.96(3) . . ?
C7 P1 B1 111.36(4) . . ?
C1 P1 B1 112.79(4) . . ?
C13 P1 B1 108.73(4) . . ?

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 -56.92(9) . . . . ?
P1 C1 C2 C3 174.99(6) . . . . ?
C1 C2 C3 C4 55.02(9) . . . . ?
C2 C3 C4 C5 -54.09(10) . . . . ?
C3 C4 C5 C6 55.69(11) . . . . ?
C4 C5 C6 C1 -57.90(10) . . . . ?
C2 C1 C6 C5 58.22(9) . . . . ?
P1 C1 C6 C5 -171.58(6) . . . . ?
C12 C7 C8 C9 56.19(9) . . . . ?
P1 C7 C8 C9 -179.24(6) . . . . ?
C7 C8 C9 C10 -56.92(11) . . . . ?
C8 C9 C10 C11 56.65(12) . . . . ?
C9 C10 C11 C12 -56.69(12) . . . . ?
C10 C11 C12 C7 56.75(11) . . . . ?
C8 C7 C12 C11 -55.95(10) . . . . ?
P1 C7 C12 C11 -178.51(6) . . . . ?
C20 C13 C14 C19 59.38(9) . . . . ?
P1 C13 C14 C19 -71.30(9) . . . . ?
C20 C13 C14 C15 -116.30(8) . . . . ?
P1 C13 C14 C15 113.02(7) . . . . ?
C19 C14 C15 C16 -0.10(12) . . . . ?
C13 C14 C15 C16 175.79(8) . . . . ?
C14 C15 C16 C17 0.14(14) . . . . ?
C15 C16 C17 C18 -0.36(15) . . . . ?
C16 C17 C18 C19 0.54(16) . . . . ?
C17 C18 C19 C14 -0.50(15) . . . . ?
C15 C14 C19 C18 0.28(13) . . . . ?
C13 C14 C19 C18 -175.45(8) . . . . ?
C14 C13 C20 O1 -57.34(8) . . . . ?
P1 C13 C20 O1 77.10(7) . . . . ?
C14 C13 C20 C21 64.00(8) . . . . ?
P1 C13 C20 C21 -161.55(5) . . . . ?
O1 C20 C21 O2 -178.05(7) . . . . ?
C13 C20 C21 O2 60.24(9) . . . . ?
C20 C21 O2 C22 71.54(9) . . . . ?
C12 C7 P1 C1 -168.03(6) . . . . ?
C8 C7 P1 C1 69.19(6) . . . . ?
C12 C7 P1 C13 -50.98(7) . . . . ?
C8 C7 P1 C13 -173.76(5) . . . . ?
C12 C7 P1 B1 67.45(7) . . . . ?
C8 C7 P1 B1 -55.33(7) . . . . ?
C2 C1 P1 C7 25.15(7) . . . . ?
C6 C1 P1 C7 -102.07(6) . . . . ?
C2 C1 P1 C13 -90.35(6) . . . . ?
C6 C1 P1 C13 142.43(6) . . . . ?
C2 C1 P1 B1 148.81(6) . . . . ?
C6 C1 P1 B1 21.59(7) . . . . ?
C14 C13 P1 C7 -64.37(6) . . . . ?
C20 C13 P1 C7 163.49(5) . . . . ?
C14 C13 P1 C1 52.20(6) . . . . ?
C20 C13 P1 C1 -79.95(6) . . . . ?
C14 C13 P1 B1 175.49(6) . . . . ?
C20 C13 P1 B1 43.35(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        36.43
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 931316'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_02_mo_bb022_0m
#TrackingRef '18894_web_deposit_cif_file_1_JordiBenet-Buchholz_1364379565.02 mo_BB022_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 B O2 P'
_chemical_formula_weight         364.21

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'
B B 0.0013 0.0007 '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   P2(1)

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

_cell_length_a                   9.3550(7)
_cell_length_b                   33.043(3)
_cell_length_c                   13.5151(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.899(2)
_cell_angle_gamma                90.00
_cell_volume                     3975.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.61

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            52980
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         30.10
_reflns_number_total             20660
_reflns_number_gt                18650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+2.2817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_number_reflns         20660
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
P1A P 0.86508(7) 0.926101(19) 0.11682(5) 0.01820(12) Uani 1 1 d D . .
B1A B 0.8469(4) 0.92191(9) 0.2532(2) 0.0253(6) Uani 1 1 d . A .
H1A1 H 0.9438 0.9281 0.3047 0.038 Uiso 1 1 calc R . .
H1A2 H 0.8165 0.8943 0.2645 0.038 Uiso 1 1 calc R . .
H1A3 H 0.7710 0.9411 0.2606 0.038 Uiso 1 1 calc R . .
O1A O 0.5868(2) 0.86086(6) 0.08810(15) 0.0279(4) Uani 1 1 d . A .
H1A H 0.6491 0.8501 0.1399 0.042 Uiso 1 1 calc R . .
O2A O 0.5180(2) 0.81330(5) -0.09182(15) 0.0295(4) Uani 1 1 d . . .
C1A C 0.5686(3) 0.94188(7) -0.0107(2) 0.0214(5) Uani 1 1 d . . .
C2A C 0.5161(3) 0.96203(9) -0.1050(2) 0.0283(6) Uani 1 1 d . A .
H2A H 0.5680 0.9590 -0.1550 0.034 Uiso 1 1 calc R . .
C3A C 0.3901(3) 0.98636(10) -0.1280(3) 0.0367(7) Uani 1 1 d . . .
H3A H 0.3548 0.9993 -0.1938 0.044 Uiso 1 1 calc R A .
C4A C 0.3162(3) 0.99181(10) -0.0558(3) 0.0389(8) Uani 1 1 d . A .
H4A H 0.2303 1.0088 -0.0707 0.047 Uiso 1 1 calc R . .
C5A C 0.3675(4) 0.97252(10) 0.0377(3) 0.0391(7) Uani 1 1 d . . .
H5A H 0.3158 0.9760 0.0876 0.047 Uiso 1 1 calc R A .
C6A C 0.4936(3) 0.94793(9) 0.0615(2) 0.0295(6) Uani 1 1 d . A .
H6A H 0.5285 0.9352 0.1276 0.035 Uiso 1 1 calc R . .
C7A C 0.7010(3) 0.91286(7) 0.00483(18) 0.0164(4) Uani 1 1 d . A .
H7A H 0.7345 0.9156 -0.0584 0.020 Uiso 1 1 calc R . .
C8A C 0.6558(3) 0.86775(7) 0.0094(2) 0.0207(5) Uani 1 1 d . . .
H8A H 0.7474 0.8504 0.0232 0.025 Uiso 1 1 calc R A .
C9A C 0.5441(3) 0.85556(7) -0.0934(2) 0.0217(5) Uani 1 1 d . A .
H9A1 H 0.4487 0.8705 -0.1044 0.026 Uiso 1 1 calc R . .
H9A2 H 0.5843 0.8623 -0.1511 0.026 Uiso 1 1 calc R . .
C10A C 0.4133(4) 0.80014(10) -0.1869(2) 0.0396(8) Uani 1 1 d . . .
H10A H 0.3157 0.8130 -0.1957 0.059 Uiso 1 1 calc R . .
H10B H 0.4023 0.7707 -0.1856 0.059 Uiso 1 1 calc R . .
H10C H 0.4497 0.8077 -0.2451 0.059 Uiso 1 1 calc R . .
C11A C 1.0087(13) 0.8914(3) 0.1038(8) 0.0186(11) Uani 0.60 1 d PDU A 1
C12A C 1.0205(6) 0.85408(16) 0.1549(4) 0.0276(11) Uani 0.60 1 d PDU A 1
H12A H 0.9589 0.8482 0.1974 0.033 Uiso 0.60 1 calc PR A 1
C13A C 1.1237(7) 0.82572(17) 0.1425(5) 0.0355(12) Uani 0.60 1 d PDU A 1
H13A H 1.1283 0.7999 0.1742 0.043 Uiso 0.60 1 calc PR A 1
C14A C 1.2189(9) 0.8341(2) 0.0855(7) 0.0357(13) Uani 0.60 1 d PDU A 1
H14A H 1.2910 0.8147 0.0797 0.043 Uiso 0.60 1 calc PR A 1
C15A C 1.2079(6) 0.87113(18) 0.0371(5) 0.0333(11) Uani 0.60 1 d PDU A 1
H15A H 1.2734 0.8772 -0.0024 0.040 Uiso 0.60 1 calc PR A 1
C16A C 1.1029(6) 0.89983(15) 0.0448(5) 0.0255(10) Uani 0.60 1 d PDU A 1
H16A H 1.0958 0.9250 0.0099 0.031 Uiso 0.60 1 calc PR A 1
C11' C 1.013(2) 0.8943(5) 0.0948(16) 0.037(2) Uani 0.40 1 d PDU A 2
C12' C 1.0655(11) 0.8617(3) 0.1627(8) 0.045(2) Uani 0.40 1 d PDU A 2
H12' H 1.0314 0.8580 0.2214 0.054 Uiso 0.40 1 calc PR A 2
C13' C 1.1680(11) 0.8349(3) 0.1426(8) 0.050(2) Uani 0.40 1 d PDU A 2
H13' H 1.1999 0.8121 0.1866 0.060 Uiso 0.40 1 calc PR A 2
C14' C 1.2244(15) 0.8405(4) 0.0610(10) 0.046(2) Uani 0.40 1 d PDU A 2
H14' H 1.2990 0.8228 0.0512 0.055 Uiso 0.40 1 calc PR A 2
C15' C 1.1710(10) 0.8722(3) -0.0061(8) 0.0431(19) Uani 0.40 1 d PDU A 2
H15' H 1.2082 0.8761 -0.0634 0.052 Uiso 0.40 1 calc PR A 2
C16' C 1.0632(10) 0.8985(3) 0.0086(8) 0.0388(18) Uani 0.40 1 d PDU A 2
H16' H 1.0236 0.9194 -0.0404 0.047 Uiso 0.40 1 calc PR A 2
C17A C 0.9192(3) 0.97694(7) 0.09266(19) 0.0168(4) Uani 1 1 d . A .
C18A C 0.9261(3) 0.98981(8) -0.0038(2) 0.0212(5) Uani 1 1 d . . .
H18A H 0.8932 0.9724 -0.0623 0.025 Uiso 1 1 calc R A .
C19A C 0.9806(3) 1.02789(8) -0.0149(2) 0.0249(5) Uani 1 1 d . A .
H19A H 0.9870 1.0363 -0.0806 0.030 Uiso 1 1 calc R . .
C20A C 1.0260(3) 1.05385(8) 0.0696(2) 0.0272(6) Uani 1 1 d . . .
H20A H 1.0650 1.0798 0.0620 0.033 Uiso 1 1 calc R A .
C21A C 1.0145(3) 1.04196(8) 0.1649(2) 0.0272(6) Uani 1 1 d . A .
H21A H 1.0424 1.0601 0.2222 0.033 Uiso 1 1 calc R . .
C22A C 0.9626(3) 1.00370(8) 0.1769(2) 0.0226(5) Uani 1 1 d . . .
H22A H 0.9564 0.9955 0.2428 0.027 Uiso 1 1 calc R A .
P1B P 0.78363(7) 0.925056(19) 0.59802(5) 0.01894(12) Uani 1 1 d . . .
B1B B 0.7635(4) 0.92539(11) 0.7347(2) 0.0339(7) Uani 1 1 d . . .
H1B1 H 0.8109 0.9011 0.7723 0.051 Uiso 1 1 calc R . .
H1B2 H 0.6568 0.9257 0.7297 0.051 Uiso 1 1 calc R . .
H1B3 H 0.8126 0.9495 0.7721 0.051 Uiso 1 1 calc R . .
O1B O 0.6047(2) 1.03834(6) 0.52518(15) 0.0283(4) Uani 1 1 d . . .
H1B H 0.6034 1.0390 0.4628 0.042 Uiso 1 1 calc R . .
O2B O 0.4290(2) 0.97563(6) 0.40689(16) 0.0326(5) Uani 1 1 d . . .
C1B C 0.8872(3) 1.00051(7) 0.55839(19) 0.0186(5) Uani 1 1 d . . .
C2B C 0.9627(3) 1.00411(8) 0.4850(2) 0.0236(5) Uani 1 1 d . . .
H2B H 0.9255 0.9903 0.4206 0.028 Uiso 1 1 calc R . .
C3B C 1.0923(3) 1.02769(8) 0.5042(2) 0.0284(6) Uani 1 1 d . . .
H3B H 1.1432 1.0299 0.4535 0.034 Uiso 1 1 calc R . .
C4B C 1.1460(3) 1.04793(8) 0.5989(3) 0.0316(6) Uani 1 1 d . . .
H4B H 1.2331 1.0644 0.6124 0.038 Uiso 1 1 calc R . .
C5B C 1.0741(3) 1.04421(8) 0.6723(2) 0.0307(6) Uani 1 1 d . . .
H5B H 1.1128 1.0577 0.7371 0.037 Uiso 1 1 calc R . .
C6B C 0.9454(3) 1.02093(8) 0.6535(2) 0.0259(6) Uani 1 1 d . . .
H6B H 0.8961 1.0188 0.7051 0.031 Uiso 1 1 calc R . .
C7B C 0.7455(3) 0.97543(7) 0.53337(18) 0.0181(5) Uani 1 1 d . . .
H7B H 0.7116 0.9706 0.4566 0.022 Uiso 1 1 calc R . .
C8B C 0.6154(3) 0.99721(8) 0.5603(2) 0.0235(5) Uani 1 1 d . . .
H8B H 0.6404 0.9976 0.6377 0.028 Uiso 1 1 calc R . .
C9B C 0.4653(3) 0.97604(9) 0.5165(2) 0.0288(6) Uani 1 1 d . . .
H9B1 H 0.4717 0.9480 0.5435 0.035 Uiso 1 1 calc R . .
H9B2 H 0.3868 0.9906 0.5375 0.035 Uiso 1 1 calc R . .
C10B C 0.2927(3) 0.95377(11) 0.3599(3) 0.0402(8) Uani 1 1 d . . .
H10D H 0.3089 0.9250 0.3768 0.060 Uiso 1 1 calc R . .
H10E H 0.2625 0.9573 0.2843 0.060 Uiso 1 1 calc R . .
H10F H 0.2133 0.9641 0.3865 0.060 Uiso 1 1 calc R . .
C11B C 0.9704(3) 0.91021(7) 0.5995(2) 0.0207(5) Uani 1 1 d . . .
C12B C 0.9953(3) 0.88958(9) 0.5174(2) 0.0273(6) Uani 1 1 d . . .
H12B H 0.9136 0.8834 0.4574 0.033 Uiso 1 1 calc R . .
C13B C 1.1407(3) 0.87784(10) 0.5227(3) 0.0354(7) Uani 1 1 d . . .
H13B H 1.1577 0.8634 0.4666 0.043 Uiso 1 1 calc R . .
C14B C 1.2607(3) 0.88721(10) 0.6098(3) 0.0385(7) Uani 1 1 d . . .
H14B H 1.3597 0.8792 0.6134 0.046 Uiso 1 1 calc R . .
C15B C 1.2354(4) 0.90809(11) 0.6908(3) 0.0440(8) Uani 1 1 d . . .
H15B H 1.3175 0.9147 0.7502 0.053 Uiso 1 1 calc R . .
C16B C 1.0914(3) 0.91948(9) 0.6866(2) 0.0348(7) Uani 1 1 d . . .
H16B H 1.0749 0.9337 0.7433 0.042 Uiso 1 1 calc R . .
C17B C 0.6581(3) 0.88815(8) 0.5150(2) 0.0205(5) Uani 1 1 d . . .
C18B C 0.6073(3) 0.89147(8) 0.4070(2) 0.0242(5) Uani 1 1 d . . .
H18B H 0.6363 0.9140 0.3738 0.029 Uiso 1 1 calc R . .
C19B C 0.5139(3) 0.86175(9) 0.3480(2) 0.0316(6) Uani 1 1 d . . .
H19B H 0.4791 0.8640 0.2744 0.038 Uiso 1 1 calc R . .
C20B C 0.4712(3) 0.82880(9) 0.3963(3) 0.0350(7) Uani 1 1 d . . .
H20B H 0.4064 0.8087 0.3559 0.042 Uiso 1 1 calc R . .
C21B C 0.5236(4) 0.82539(9) 0.5034(3) 0.0342(7) Uani 1 1 d . . .
H21B H 0.4964 0.8026 0.5366 0.041 Uiso 1 1 calc R . .
C22B C 0.6158(3) 0.85516(9) 0.5625(2) 0.0281(6) Uani 1 1 d . . .
H22B H 0.6502 0.8529 0.6361 0.034 Uiso 1 1 calc R . .
P1C P 0.65929(8) 0.660141(19) 0.09242(5) 0.01963(13) Uani 1 1 d . . .
B1C B 0.6490(4) 0.66047(11) -0.0515(2) 0.0300(7) Uani 1 1 d . . .
H1C1 H 0.7192 0.6807 -0.0627 0.045 Uiso 1 1 calc R . .
H1C2 H 0.5467 0.6673 -0.0941 0.045 Uiso 1 1 calc R . .
H1C3 H 0.6759 0.6337 -0.0712 0.045 Uiso 1 1 calc R . .
O1C O 0.7026(3) 0.75515(6) 0.05409(16) 0.0313(4) Uani 1 1 d . . .
H1C H 0.6319 0.7713 0.0277 0.047 Uiso 1 1 calc R . .
O2C O 0.7516(2) 0.80833(6) 0.23967(15) 0.0293(4) Uani 1 1 d . . .
C1C C 0.4288(3) 0.71220(7) 0.1060(2) 0.0232(5) Uani 1 1 d . . .
C2C C 0.3394(3) 0.70836(8) 0.1705(2) 0.0259(5) Uani 1 1 d . . .
H2C H 0.3839 0.7000 0.2405 0.031 Uiso 1 1 calc R . .
C3C C 0.1871(4) 0.71638(9) 0.1353(3) 0.0361(7) Uani 1 1 d . . .
H3C H 0.1282 0.7139 0.1811 0.043 Uiso 1 1 calc R . .
C4C C 0.1205(4) 0.72815(10) 0.0325(3) 0.0407(8) Uani 1 1 d . . .
H4C H 0.0159 0.7337 0.0075 0.049 Uiso 1 1 calc R . .
C5C C 0.2076(4) 0.73167(9) -0.0321(2) 0.0358(7) Uani 1 1 d . . .
H5C H 0.1622 0.7397 -0.1023 0.043 Uiso 1 1 calc R . .
C6C C 0.3614(3) 0.72375(8) 0.0031(2) 0.0292(6) Uani 1 1 d . . .
H6C H 0.4199 0.7262 -0.0430 0.035 Uiso 1 1 calc R . .
C7C C 0.5974(3) 0.70507(7) 0.14968(19) 0.0202(5) Uani 1 1 d . . .
H7C H 0.6147 0.6978 0.2243 0.024 Uiso 1 1 calc R . .
C8C C 0.6965(3) 0.74255(7) 0.1527(2) 0.0229(5) Uani 1 1 d . . .
H8C H 0.8011 0.7353 0.1954 0.028 Uiso 1 1 calc R . .
C9C C 0.6430(3) 0.77648(8) 0.2097(2) 0.0243(5) Uani 1 1 d . . .
H9C1 H 0.5473 0.7876 0.1639 0.029 Uiso 1 1 calc R . .
H9C2 H 0.6241 0.7653 0.2725 0.029 Uiso 1 1 calc R . .
C10C C 0.8571(4) 0.80159(10) 0.3397(2) 0.0386(7) Uani 1 1 d . . .
H10G H 0.8065 0.8042 0.3930 0.058 Uiso 1 1 calc R . .
H10H H 0.9380 0.8216 0.3524 0.058 Uiso 1 1 calc R . .
H10I H 0.8993 0.7743 0.3424 0.058 Uiso 1 1 calc R . .
C11C C 0.5464(3) 0.61965(7) 0.1208(2) 0.0197(5) Uani 1 1 d . . .
C12C C 0.5467(3) 0.61108(8) 0.2222(2) 0.0222(5) Uani 1 1 d . . .
H12C H 0.6058 0.6270 0.2784 0.027 Uiso 1 1 calc R . .
C13C C 0.4612(3) 0.57938(8) 0.2411(2) 0.0233(5) Uani 1 1 d . . .
H13C H 0.4621 0.5737 0.3102 0.028 Uiso 1 1 calc R . .
C14C C 0.3748(3) 0.55608(8) 0.1594(2) 0.0272(6) Uani 1 1 d . . .
H14C H 0.3174 0.5342 0.1728 0.033 Uiso 1 1 calc R . .
C15C C 0.3715(3) 0.56443(9) 0.0580(2) 0.0290(6) Uani 1 1 d . . .
H15C H 0.3113 0.5486 0.0020 0.035 Uiso 1 1 calc R . .
C16C C 0.4574(3) 0.59634(8) 0.0390(2) 0.0237(5) Uani 1 1 d . . .
H16C H 0.4552 0.6022 -0.0303 0.028 Uiso 1 1 calc R . .
C17C C 0.8494(3) 0.65023(7) 0.1753(2) 0.0216(5) Uani 1 1 d . . .
C18C C 0.8959(3) 0.65654(8) 0.2832(2) 0.0237(5) Uani 1 1 d . . .
H18C H 0.8280 0.6678 0.3155 0.028 Uiso 1 1 calc R . .
C19C C 1.0405(3) 0.64636(8) 0.3430(2) 0.0290(6) Uani 1 1 d . . .
H19C H 1.0712 0.6507 0.4160 0.035 Uiso 1 1 calc R . .
C20C C 1.1405(3) 0.62989(9) 0.2967(3) 0.0356(7) Uani 1 1 d . . .
H20C H 1.2386 0.6224 0.3382 0.043 Uiso 1 1 calc R . .
C21C C 1.0973(4) 0.62444(10) 0.1907(3) 0.0370(7) Uani 1 1 d . . .
H21C H 1.1669 0.6140 0.1587 0.044 Uiso 1 1 calc R . .
C22C C 0.9514(3) 0.63428(8) 0.1297(2) 0.0290(6) Uani 1 1 d . . .
H22C H 0.9219 0.6300 0.0566 0.035 Uiso 1 1 calc R . .
P1D P 0.65906(7) 0.700671(18) 0.58963(5) 0.01733(12) Uani 1 1 d . . .
B1D B 0.7068(3) 0.70017(10) 0.4622(2) 0.0233(6) Uani 1 1 d . . .
H1D1 H 0.6444 0.6800 0.4152 0.035 Uiso 1 1 calc R . .
H1D2 H 0.8131 0.6932 0.4762 0.035 Uiso 1 1 calc R . .
H1D3 H 0.6876 0.7270 0.4299 0.035 Uiso 1 1 calc R . .
O1D O 0.5891(3) 0.60746(6) 0.52774(15) 0.0321(5) Uani 1 1 d . . .
H1D H 0.6430 0.6235 0.5067 0.048 Uiso 1 1 calc R . .
O2D O 0.4582(2) 0.56475(6) 0.67653(16) 0.0294(4) Uani 1 1 d . . .
C1D C 0.8632(3) 0.64274(7) 0.69526(19) 0.0203(5) Uani 1 1 d . . .
C2D C 0.9613(3) 0.65155(7) 0.7935(2) 0.0233(5) Uani 1 1 d . . .
H2D H 0.9240 0.6642 0.8437 0.028 Uiso 1 1 calc R . .
C3D C 1.1140(3) 0.64203(8) 0.8189(2) 0.0315(6) Uani 1 1 d . . .
H3D H 1.1796 0.6478 0.8865 0.038 Uiso 1 1 calc R . .
C4D C 1.1693(3) 0.62422(9) 0.7454(3) 0.0318(6) Uani 1 1 d . . .
H4D H 1.2734 0.6183 0.7618 0.038 Uiso 1 1 calc R . .
C5D C 1.0723(3) 0.61510(8) 0.6481(2) 0.0284(6) Uani 1 1 d . . .
H5D H 1.1098 0.6021 0.5985 0.034 Uiso 1 1 calc R . .
C6D C 0.9209(3) 0.62467(8) 0.6221(2) 0.0239(5) Uani 1 1 d . . .
H6D H 0.8562 0.6189 0.5542 0.029 Uiso 1 1 calc R . .
C7D C 0.6975(3) 0.65407(7) 0.67019(18) 0.0178(5) Uani 1 1 d . . .
H7D H 0.6837 0.6619 0.7381 0.021 Uiso 1 1 calc R . .
C8D C 0.5811(3) 0.62052(7) 0.62572(19) 0.0207(5) Uani 1 1 d . . .
H8D H 0.4792 0.6325 0.6146 0.025 Uiso 1 1 calc R . .
C9D C 0.5989(3) 0.58588(8) 0.7023(2) 0.0255(5) Uani 1 1 d . . .
H9D1 H 0.6796 0.5674 0.6972 0.031 Uiso 1 1 calc R . .
H9D2 H 0.6256 0.5964 0.7742 0.031 Uiso 1 1 calc R . .
C10D C 0.4579(5) 0.53485(10) 0.7530(3) 0.0465(9) Uani 1 1 d . . .
H10J H 0.5349 0.5145 0.7553 0.070 Uiso 1 1 calc R . .
H10K H 0.3591 0.5218 0.7347 0.070 Uiso 1 1 calc R . .
H10L H 0.4794 0.5478 0.8212 0.070 Uiso 1 1 calc R . .
C11D C 0.7617(3) 0.74021(7) 0.6760(2) 0.0204(5) Uani 1 1 d . . .
C12D C 0.7449(3) 0.74761(8) 0.7739(2) 0.0270(6) Uani 1 1 d . . .
H12D H 0.6806 0.7309 0.7985 0.032 Uiso 1 1 calc R . .
C13D C 0.8216(4) 0.77923(9) 0.8352(2) 0.0316(6) Uani 1 1 d . . .
H13D H 0.8079 0.7843 0.9009 0.038 Uiso 1 1 calc R . .
C14D C 0.9176(3) 0.80331(9) 0.8015(2) 0.0329(7) Uani 1 1 d . . .
H14D H 0.9708 0.8246 0.8443 0.040 Uiso 1 1 calc R . .
C15D C 0.9366(3) 0.79646(9) 0.7050(3) 0.0331(7) Uani 1 1 d . . .
H15D H 1.0028 0.8130 0.6818 0.040 Uiso 1 1 calc R . .
C16D C 0.8585(3) 0.76536(8) 0.6426(2) 0.0259(6) Uani 1 1 d . . .
H16D H 0.8708 0.7610 0.5762 0.031 Uiso 1 1 calc R . .
C17D C 0.4619(3) 0.71185(7) 0.5680(2) 0.0204(5) Uani 1 1 d . . .
C18D C 0.3915(3) 0.70803(8) 0.6447(2) 0.0264(5) Uani 1 1 d . . .
H18D H 0.4468 0.6984 0.7118 0.032 Uiso 1 1 calc R . .
C19D C 0.2405(3) 0.71818(9) 0.6234(3) 0.0333(6) Uani 1 1 d . . .
H19D H 0.1925 0.7155 0.6757 0.040 Uiso 1 1 calc R . .
C20D C 0.1606(3) 0.73227(10) 0.5245(3) 0.0373(7) Uani 1 1 d . . .
H20D H 0.0575 0.7391 0.5095 0.045 Uiso 1 1 calc R . .
C21D C 0.2280(3) 0.73639(9) 0.4496(3) 0.0338(6) Uani 1 1 d . . .
H21D H 0.1726 0.7465 0.3830 0.041 Uiso 1 1 calc R . .
C22D C 0.3785(3) 0.72589(8) 0.4699(2) 0.0258(5) Uani 1 1 d . . .
H22D H 0.4247 0.7283 0.4167 0.031 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
P1A C17A 1.813(2) . ?
P1A C11A 1.816(4) . ?
P1A C11' 1.837(6) . ?
P1A C7A 1.846(2) . ?
P1A B1A 1.908(3) . ?
O1A C8A 1.422(3) . ?
O2A C9A 1.419(3) . ?
O2A C10A 1.424(3) . ?
C1A C6A 1.380(4) . ?
C1A C2A 1.387(4) . ?
C1A C7A 1.529(3) . ?
C2A C3A 1.381(4) . ?
C3A C4A 1.370(5) . ?
C4A C5A 1.364(5) . ?
C5A C6A 1.386(4) . ?
C7A C8A 1.556(3) . ?
C8A C9A 1.514(3) . ?
C11A C16A 1.386(7) . ?
C11A C12A 1.400(6) . ?
C12A C13A 1.392(6) . ?
C13A C14A 1.372(7) . ?
C14A C15A 1.376(7) . ?
C15A C16A 1.392(5) . ?
C11' C16' 1.388(7) . ?
C11' C12' 1.400(6) . ?
C12' C13' 1.393(7) . ?
C13' C14' 1.373(8) . ?
C14' C15' 1.374(8) . ?
C15' C16' 1.392(6) . ?
C17A C18A 1.391(3) . ?
C17A C22A 1.400(3) . ?
C18A C19A 1.383(4) . ?
C19A C20A 1.386(4) . ?
C20A C21A 1.382(4) . ?
C21A C22A 1.382(4) . ?
P1B C11B 1.808(3) . ?
P1B C17B 1.821(3) . ?
P1B C7B 1.863(2) . ?
P1B B1B 1.913(3) . ?
O1B C8B 1.433(3) . ?
O2B C9B 1.415(4) . ?
O2B C10B 1.433(4) . ?
C1B C2B 1.388(4) . ?
C1B C6B 1.404(3) . ?
C1B C7B 1.511(3) . ?
C2B C3B 1.397(4) . ?
C3B C4B 1.393(4) . ?
C4B C5B 1.364(5) . ?
C5B C6B 1.385(4) . ?
C7B C8B 1.550(3) . ?
C8B C9B 1.517(4) . ?
C11B C12B 1.382(4) . ?
C11B C16B 1.393(4) . ?
C12B C13B 1.395(4) . ?
C13B C14B 1.389(5) . ?
C14B C15B 1.374(5) . ?
C15B C16B 1.383(5) . ?
C17B C22B 1.382(4) . ?
C17B C18B 1.394(4) . ?
C18B C19B 1.391(4) . ?
C19B C20B 1.390(5) . ?
C20B C21B 1.383(5) . ?
C21B C22B 1.388(4) . ?
P1C C17C 1.817(3) . ?
P1C C11C 1.817(3) . ?
P1C C7C 1.848(3) . ?
P1C B1C 1.918(3) . ?
O1C C8C 1.414(3) . ?
O2C C10C 1.425(3) . ?
O2C C9C 1.432(3) . ?
C1C C2C 1.387(4) . ?
C1C C6C 1.392(4) . ?
C1C C7C 1.523(4) . ?
C2C C3C 1.382(4) . ?
C3C C4C 1.392(5) . ?
C4C C5C 1.370(5) . ?
C5C C6C 1.394(4) . ?
C7C C8C 1.540(3) . ?
C8C C9C 1.529(4) . ?
C11C C16C 1.394(4) . ?
C11C C12C 1.398(4) . ?
C12C C13C 1.389(4) . ?
C13C C14C 1.385(4) . ?
C14C C15C 1.389(4) . ?
C15C C16C 1.396(4) . ?
C17C C22C 1.390(4) . ?
C17C C18C 1.404(4) . ?
C18C C19C 1.387(4) . ?
C19C C20C 1.386(4) . ?
C20C C21C 1.377(5) . ?
C21C C22C 1.398(4) . ?
P1D C17D 1.815(3) . ?
P1D C11D 1.818(3) . ?
P1D C7D 1.856(2) . ?
P1D B1D 1.907(3) . ?
O1D C8D 1.416(3) . ?
O2D C10D 1.430(3) . ?
O2D C9D 1.435(3) . ?
C1D C2D 1.393(4) . ?
C1D C6D 1.398(4) . ?
C1D C7D 1.527(4) . ?
C2D C3D 1.398(4) . ?
C3D C4D 1.385(4) . ?
C4D C5D 1.382(4) . ?
C5D C6D 1.387(4) . ?
C7D C8D 1.541(3) . ?
C8D C9D 1.517(3) . ?
C11D C12D 1.400(4) . ?
C11D C16D 1.402(4) . ?
C12D C13D 1.388(4) . ?
C13D C14D 1.378(5) . ?
C14D C15D 1.387(5) . ?
C15D C16D 1.386(4) . ?
C17D C18D 1.394(4) . ?
C17D C22D 1.395(4) . ?
C18D C19D 1.393(4) . ?
C19D C20D 1.397(5) . ?
C20D C21D 1.354(5) . ?
C21D C22D 1.393(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17A P1A C11A 108.2(3) . . ?
C17A P1A C11' 103.6(6) . . ?
C11A P1A C11' 5.3(5) . . ?
C17A P1A C7A 106.24(11) . . ?
C11A P1A C7A 103.0(5) . . ?
C11' P1A C7A 102.1(9) . . ?
C17A P1A B1A 110.73(12) . . ?
C11A P1A B1A 109.6(3) . . ?
C11' P1A B1A 114.3(5) . . ?
C7A P1A B1A 118.45(12) . . ?
C9A O2A C10A 111.1(2) . . ?
C6A C1A C2A 117.8(3) . . ?
C6A C1A C7A 124.1(2) . . ?
C2A C1A C7A 118.1(2) . . ?
C3A C2A C1A 121.5(3) . . ?
C4A C3A C2A 120.0(3) . . ?
C5A C4A C3A 119.1(3) . . ?
C4A C5A C6A 121.4(3) . . ?
C1A C6A C5A 120.1(3) . . ?
C1A C7A C8A 112.8(2) . . ?
C1A C7A P1A 113.47(16) . . ?
C8A C7A P1A 111.25(16) . . ?
O1A C8A C9A 107.5(2) . . ?
O1A C8A C7A 112.0(2) . . ?
C9A C8A C7A 109.8(2) . . ?
O2A C9A C8A 108.7(2) . . ?
C16A C11A C12A 119.6(4) . . ?
C16A C11A P1A 123.2(4) . . ?
C12A C11A P1A 117.2(4) . . ?
C13A C12A C11A 119.0(5) . . ?
C14A C13A C12A 121.7(5) . . ?
C13A C14A C15A 118.6(4) . . ?
C14A C15A C16A 121.4(5) . . ?
C11A C16A C15A 119.6(4) . . ?
C16' C11' C12' 119.3(5) . . ?
C16' C11' P1A 122.9(7) . . ?
C12' C11' P1A 117.5(6) . . ?
C13' C12' C11' 118.9(6) . . ?
C14' C13' C12' 121.9(6) . . ?
C13' C14' C15' 118.8(6) . . ?
C14' C15' C16' 120.9(6) . . ?
C11' C16' C15' 120.1(6) . . ?
C18A C17A C22A 118.9(2) . . ?
C18A C17A P1A 123.21(18) . . ?
C22A C17A P1A 117.80(19) . . ?
C19A C18A C17A 120.3(2) . . ?
C18A C19A C20A 120.2(2) . . ?
C21A C20A C19A 120.0(3) . . ?
C22A C21A C20A 120.0(3) . . ?
C21A C22A C17A 120.5(2) . . ?
C11B P1B C17B 105.26(12) . . ?
C11B P1B C7B 107.02(12) . . ?
C17B P1B C7B 108.37(11) . . ?
C11B P1B B1B 111.83(15) . . ?
C17B P1B B1B 111.26(15) . . ?
C7B P1B B1B 112.72(14) . . ?
C9B O2B C10B 111.3(2) . . ?
C2B C1B C6B 118.3(2) . . ?
C2B C1B C7B 119.4(2) . . ?
C6B C1B C7B 122.3(2) . . ?
C1B C2B C3B 121.2(2) . . ?
C4B C3B C2B 119.0(3) . . ?
C5B C4B C3B 120.4(3) . . ?
C4B C5B C6B 120.7(3) . . ?
C5B C6B C1B 120.3(3) . . ?
C1B C7B C8B 113.0(2) . . ?
C1B C7B P1B 110.90(16) . . ?
C8B C7B P1B 110.84(17) . . ?
O1B C8B C9B 110.2(2) . . ?
O1B C8B C7B 110.0(2) . . ?
C9B C8B C7B 113.2(2) . . ?
O2B C9B C8B 108.0(2) . . ?
C12B C11B C16B 119.5(3) . . ?
C12B C11B P1B 121.7(2) . . ?
C16B C11B P1B 118.8(2) . . ?
C11B C12B C13B 119.9(3) . . ?
C14B C13B C12B 120.2(3) . . ?
C15B C14B C13B 119.7(3) . . ?
C14B C15B C16B 120.5(3) . . ?
C15B C16B C11B 120.2(3) . . ?
C22B C17B C18B 119.6(2) . . ?
C22B C17B P1B 117.7(2) . . ?
C18B C17B P1B 122.7(2) . . ?
C19B C18B C17B 119.8(3) . . ?
C20B C19B C18B 120.3(3) . . ?
C21B C20B C19B 119.7(3) . . ?
C20B C21B C22B 120.1(3) . . ?
C17B C22B C21B 120.5(3) . . ?
C17C P1C C11C 105.04(11) . . ?
C17C P1C C7C 105.08(12) . . ?
C11C P1C C7C 103.05(11) . . ?
C17C P1C B1C 111.14(14) . . ?
C11C P1C B1C 111.54(14) . . ?
C7C P1C B1C 119.72(14) . . ?
C10C O2C C9C 112.2(2) . . ?
C2C C1C C6C 118.5(3) . . ?
C2C C1C C7C 119.6(2) . . ?
C6C C1C C7C 121.8(3) . . ?
C3C C2C C1C 121.5(3) . . ?
C2C C3C C4C 119.6(3) . . ?
C5C C4C C3C 119.3(3) . . ?
C4C C5C C6C 121.3(3) . . ?
C1C C6C C5C 119.7(3) . . ?
C1C C7C C8C 115.4(2) . . ?
C1C C7C P1C 112.48(17) . . ?
C8C C7C P1C 113.18(18) . . ?
O1C C8C C9C 111.9(2) . . ?
O1C C8C C7C 114.2(2) . . ?
C9C C8C C7C 108.4(2) . . ?
O2C C9C C8C 111.6(2) . . ?
C16C C11C C12C 119.1(2) . . ?
C16C C11C P1C 118.9(2) . . ?
C12C C11C P1C 121.99(19) . . ?
C13C C12C C11C 120.4(2) . . ?
C14C C13C C12C 120.0(3) . . ?
C13C C14C C15C 120.5(3) . . ?
C14C C15C C16C 119.5(3) . . ?
C11C C16C C15C 120.5(3) . . ?
C22C C17C C18C 118.8(3) . . ?
C22C C17C P1C 118.1(2) . . ?
C18C C17C P1C 123.1(2) . . ?
C19C C18C C17C 120.2(3) . . ?
C20C C19C C18C 120.4(3) . . ?
C21C C20C C19C 119.9(3) . . ?
C20C C21C C22C 120.3(3) . . ?
C17C C22C C21C 120.4(3) . . ?
C17D P1D C11D 105.51(11) . . ?
C17D P1D C7D 105.52(12) . . ?
C11D P1D C7D 104.51(11) . . ?
C17D P1D B1D 111.41(13) . . ?
C11D P1D B1D 111.23(13) . . ?
C7D P1D B1D 117.73(13) . . ?
C10D O2D C9D 111.5(3) . . ?
C2D C1D C6D 118.6(2) . . ?
C2D C1D C7D 119.1(2) . . ?
C6D C1D C7D 122.3(2) . . ?
C1D C2D C3D 120.8(3) . . ?
C4D C3D C2D 119.9(3) . . ?
C5D C4D C3D 119.6(3) . . ?
C4D C5D C6D 120.9(3) . . ?
C5D C6D C1D 120.3(3) . . ?
C1D C7D C8D 117.2(2) . . ?
C1D C7D P1D 109.52(16) . . ?
C8D C7D P1D 112.44(17) . . ?
O1D C8D C9D 112.4(2) . . ?
O1D C8D C7D 110.5(2) . . ?
C9D C8D C7D 111.1(2) . . ?
O2D C9D C8D 107.6(2) . . ?
C12D C11D C16D 118.1(2) . . ?
C12D C11D P1D 122.8(2) . . ?
C16D C11D P1D 119.0(2) . . ?
C13D C12D C11D 120.5(3) . . ?
C14D C13D C12D 120.5(3) . . ?
C13D C14D C15D 120.1(3) . . ?
C16D C15D C14D 119.8(3) . . ?
C15D C16D C11D 121.0(3) . . ?
C18D C17D C22D 118.9(2) . . ?
C18D C17D P1D 123.4(2) . . ?
C22D C17D P1D 117.7(2) . . ?
C19D C18D C17D 120.4(3) . . ?
C18D C19D C20D 119.2(3) . . ?
C21D C20D C19D 120.9(3) . . ?
C20D C21D C22D 120.1(3) . . ?
C21D C22D C17D 120.5(3) . . ?

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
C6A C1A C2A C3A -2.1(4) . . . . ?
C7A C1A C2A C3A 175.1(3) . . . . ?
C1A C2A C3A C4A 1.6(5) . . . . ?
C2A C3A C4A C5A -0.9(5) . . . . ?
C3A C4A C5A C6A 0.7(5) . . . . ?
C2A C1A C6A C5A 1.9(4) . . . . ?
C7A C1A C6A C5A -175.1(3) . . . . ?
C4A C5A C6A C1A -1.2(5) . . . . ?
C6A C1A C7A C8A 66.1(3) . . . . ?
C2A C1A C7A C8A -110.9(3) . . . . ?
C6A C1A C7A P1A -61.5(3) . . . . ?
C2A C1A C7A P1A 121.5(2) . . . . ?
C17A P1A C7A C1A -58.7(2) . . . . ?
C11A P1A C7A C1A -172.3(3) . . . . ?
C11' P1A C7A C1A -166.9(4) . . . . ?
B1A P1A C7A C1A 66.6(2) . . . . ?
C17A P1A C7A C8A 172.88(17) . . . . ?
C11A P1A C7A C8A 59.2(3) . . . . ?
C11' P1A C7A C8A 64.6(4) . . . . ?
B1A P1A C7A C8A -61.9(2) . . . . ?
C1A C7A C8A O1A -56.1(3) . . . . ?
P1A C7A C8A O1A 72.7(2) . . . . ?
C1A C7A C8A C9A 63.1(3) . . . . ?
P1A C7A C8A C9A -168.04(18) . . . . ?
C10A O2A C9A C8A 179.9(3) . . . . ?
O1A C8A C9A O2A -64.8(3) . . . . ?
C7A C8A C9A O2A 173.2(2) . . . . ?
C17A P1A C11A C16A -24.4(12) . . . . ?
C11' P1A C11A C16A 6(14) . . . . ?
C7A P1A C11A C16A 87.8(11) . . . . ?
B1A P1A C11A C16A -145.3(9) . . . . ?
C17A P1A C11A C12A 157.0(8) . . . . ?
C11' P1A C11A C12A -173(16) . . . . ?
C7A P1A C11A C12A -90.8(9) . . . . ?
B1A P1A C11A C12A 36.1(11) . . . . ?
C16A C11A C12A C13A -2.1(15) . . . . ?
P1A C11A C12A C13A 176.6(6) . . . . ?
C11A C12A C13A C14A 3.2(11) . . . . ?
C12A C13A C14A C15A -2.1(11) . . . . ?
C13A C14A C15A C16A -0.1(11) . . . . ?
C12A C11A C16A C15A 0.0(15) . . . . ?
P1A C11A C16A C15A -178.6(7) . . . . ?
C14A C15A C16A C11A 1.1(11) . . . . ?
C17A P1A C11' C16' -47(2) . . . . ?
C11A P1A C11' C16' 163(17) . . . . ?
C7A P1A C11' C16' 63(2) . . . . ?
B1A P1A C11' C16' -167.6(18) . . . . ?
C17A P1A C11' C12' 140.1(17) . . . . ?
C11A P1A C11' C12' -10(13) . . . . ?
C7A P1A C11' C12' -109.7(19) . . . . ?
B1A P1A C11' C12' 19(2) . . . . ?
C16' C11' C12' C13' 1(3) . . . . ?
P1A C11' C12' C13' 174.3(13) . . . . ?
C11' C12' C13' C14' 3(2) . . . . ?
C12' C13' C14' C15' -4(2) . . . . ?
C13' C14' C15' C16' 1(2) . . . . ?
C12' C11' C16' C15' -4(3) . . . . ?
P1A C11' C16' C15' -176.9(13) . . . . ?
C14' C15' C16' C11' 3(2) . . . . ?
C11A P1A C17A C18A 66.5(5) . . . . ?
C11' P1A C17A C18A 63.7(8) . . . . ?
C7A P1A C17A C18A -43.5(2) . . . . ?
B1A P1A C17A C18A -173.4(2) . . . . ?
C11A P1A C17A C22A -110.4(5) . . . . ?
C11' P1A C17A C22A -113.2(8) . . . . ?
C7A P1A C17A C22A 139.6(2) . . . . ?
B1A P1A C17A C22A 9.7(2) . . . . ?
C22A C17A C18A C19A 2.5(4) . . . . ?
P1A C17A C18A C19A -174.4(2) . . . . ?
C17A C18A C19A C20A -1.3(4) . . . . ?
C18A C19A C20A C21A -1.1(4) . . . . ?
C19A C20A C21A C22A 2.2(4) . . . . ?
C20A C21A C22A C17A -1.0(4) . . . . ?
C18A C17A C22A C21A -1.4(4) . . . . ?
P1A C17A C22A C21A 175.7(2) . . . . ?
C6B C1B C2B C3B -0.6(4) . . . . ?
C7B C1B C2B C3B 178.6(2) . . . . ?
C1B C2B C3B C4B -0.1(4) . . . . ?
C2B C3B C4B C5B 1.0(4) . . . . ?
C3B C4B C5B C6B -1.2(4) . . . . ?
C4B C5B C6B C1B 0.4(4) . . . . ?
C2B C1B C6B C5B 0.5(4) . . . . ?
C7B C1B C6B C5B -178.8(2) . . . . ?
C2B C1B C7B C8B -132.7(2) . . . . ?
C6B C1B C7B C8B 46.5(3) . . . . ?
C2B C1B C7B P1B 102.1(2) . . . . ?
C6B C1B C7B P1B -78.7(3) . . . . ?
C11B P1B C7B C1B -34.5(2) . . . . ?
C17B P1B C7B C1B -147.55(17) . . . . ?
B1B P1B C7B C1B 88.9(2) . . . . ?
C11B P1B C7B C8B -160.86(17) . . . . ?
C17B P1B C7B C8B 86.07(19) . . . . ?
B1B P1B C7B C8B -37.5(2) . . . . ?
C1B C7B C8B O1B 44.9(3) . . . . ?
P1B C7B C8B O1B 170.07(16) . . . . ?
C1B C7B C8B C9B 168.7(2) . . . . ?
P1B C7B C8B C9B -66.1(3) . . . . ?
C10B O2B C9B C8B 176.3(2) . . . . ?
O1B C8B C9B O2B 62.3(3) . . . . ?
C7B C8B C9B O2B -61.4(3) . . . . ?
C17B P1B C11B C12B 27.6(3) . . . . ?
C7B P1B C11B C12B -87.6(2) . . . . ?
B1B P1B C11B C12B 148.5(2) . . . . ?
C17B P1B C11B C16B -151.6(2) . . . . ?
C7B P1B C11B C16B 93.3(2) . . . . ?
B1B P1B C11B C16B -30.6(3) . . . . ?
C16B C11B C12B C13B 0.7(4) . . . . ?
P1B C11B C12B C13B -178.5(2) . . . . ?
C11B C12B C13B C14B -0.7(5) . . . . ?
C12B C13B C14B C15B 0.1(5) . . . . ?
C13B C14B C15B C16B 0.6(5) . . . . ?
C14B C15B C16B C11B -0.6(5) . . . . ?
C12B C11B C16B C15B -0.1(5) . . . . ?
P1B C11B C16B C15B 179.1(3) . . . . ?
C11B P1B C17B C22B 94.8(2) . . . . ?
C7B P1B C17B C22B -151.0(2) . . . . ?
B1B P1B C17B C22B -26.5(3) . . . . ?
C11B P1B C17B C18B -83.5(2) . . . . ?
C7B P1B C17B C18B 30.7(3) . . . . ?
B1B P1B C17B C18B 155.2(2) . . . . ?
C22B C17B C18B C19B 0.4(4) . . . . ?
P1B C17B C18B C19B 178.7(2) . . . . ?
C17B C18B C19B C20B 0.0(4) . . . . ?
C18B C19B C20B C21B -0.8(5) . . . . ?
C19B C20B C21B C22B 1.3(5) . . . . ?
C18B C17B C22B C21B 0.1(4) . . . . ?
P1B C17B C22B C21B -178.3(2) . . . . ?
C20B C21B C22B C17B -1.0(5) . . . . ?
C6C C1C C2C C3C -1.1(4) . . . . ?
C7C C1C C2C C3C 177.0(3) . . . . ?
C1C C2C C3C C4C 0.7(4) . . . . ?
C2C C3C C4C C5C -0.1(5) . . . . ?
C3C C4C C5C C6C -0.1(5) . . . . ?
C2C C1C C6C C5C 0.9(4) . . . . ?
C7C C1C C6C C5C -177.1(2) . . . . ?
C4C C5C C6C C1C -0.3(4) . . . . ?
C2C C1C C7C C8C -114.0(3) . . . . ?
C6C C1C C7C C8C 64.0(3) . . . . ?
C2C C1C C7C P1C 114.1(2) . . . . ?
C6C C1C C7C P1C -67.9(3) . . . . ?
C17C P1C C7C C1C -166.77(18) . . . . ?
C11C P1C C7C C1C -57.0(2) . . . . ?
B1C P1C C7C C1C 67.5(2) . . . . ?
C17C P1C C7C C8C 60.2(2) . . . . ?
C11C P1C C7C C8C 169.96(17) . . . . ?
B1C P1C C7C C8C -65.5(2) . . . . ?
C1C C7C C8C O1C -72.3(3) . . . . ?
P1C C7C C8C O1C 59.3(3) . . . . ?
C1C C7C C8C C9C 53.2(3) . . . . ?
P1C C7C C8C C9C -175.21(17) . . . . ?
C10C O2C C9C C8C -89.1(3) . . . . ?
O1C C8C C9C O2C -68.4(3) . . . . ?
C7C C8C C9C O2C 164.8(2) . . . . ?
C17C P1C C11C C16C -126.0(2) . . . . ?
C7C P1C C11C C16C 124.2(2) . . . . ?
B1C P1C C11C C16C -5.5(3) . . . . ?
C17C P1C C11C C12C 53.7(2) . . . . ?
C7C P1C C11C C12C -56.1(2) . . . . ?
B1C P1C C11C C12C 174.2(2) . . . . ?
C16C C11C C12C C13C 1.0(4) . . . . ?
P1C C11C C12C C13C -178.7(2) . . . . ?
C11C C12C C13C C14C -0.1(4) . . . . ?
C12C C13C C14C C15C -0.7(4) . . . . ?
C13C C14C C15C C16C 0.7(4) . . . . ?
C12C C11C C16C C15C -1.0(4) . . . . ?
P1C C11C C16C C15C 178.7(2) . . . . ?
C14C C15C C16C C11C 0.2(4) . . . . ?
C11C P1C C17C C22C 104.6(2) . . . . ?
C7C P1C C17C C22C -147.0(2) . . . . ?
B1C P1C C17C C22C -16.1(3) . . . . ?
C11C P1C C17C C18C -72.9(2) . . . . ?
C7C P1C C17C C18C 35.4(2) . . . . ?
B1C P1C C17C C18C 166.3(2) . . . . ?
C22C C17C C18C C19C -1.0(4) . . . . ?
P1C C17C C18C C19C 176.6(2) . . . . ?
C17C C18C C19C C20C 0.0(4) . . . . ?
C18C C19C C20C C21C 1.5(5) . . . . ?
C19C C20C C21C C22C -2.0(5) . . . . ?
C18C C17C C22C C21C 0.5(4) . . . . ?
P1C C17C C22C C21C -177.2(2) . . . . ?
C20C C21C C22C C17C 1.0(5) . . . . ?
C6D C1D C2D C3D -0.9(4) . . . . ?
C7D C1D C2D C3D -179.3(2) . . . . ?
C1D C2D C3D C4D 1.0(4) . . . . ?
C2D C3D C4D C5D -1.5(4) . . . . ?
C3D C4D C5D C6D 2.0(4) . . . . ?
C4D C5D C6D C1D -1.8(4) . . . . ?
C2D C1D C6D C5D 1.3(4) . . . . ?
C7D C1D C6D C5D 179.6(2) . . . . ?
C2D C1D C7D C8D -128.1(2) . . . . ?
C6D C1D C7D C8D 53.6(3) . . . . ?
C2D C1D C7D P1D 102.3(2) . . . . ?
C6D C1D C7D P1D -76.1(3) . . . . ?
C17D P1D C7D C1D -178.47(17) . . . . ?
C11D P1D C7D C1D -67.47(18) . . . . ?
B1D P1D C7D C1D 56.5(2) . . . . ?
C17D P1D C7D C8D 49.3(2) . . . . ?
C11D P1D C7D C8D 160.35(18) . . . . ?
B1D P1D C7D C8D -75.7(2) . . . . ?
C1D C7D C8D O1D -63.7(3) . . . . ?
P1D C7D C8D O1D 64.5(2) . . . . ?
C1D C7D C8D C9D 61.8(3) . . . . ?
P1D C7D C8D C9D -170.00(18) . . . . ?
C10D O2D C9D C8D -172.2(2) . . . . ?
O1D C8D C9D O2D -78.1(3) . . . . ?
C7D C8D C9D O2D 157.5(2) . . . . ?
C17D P1D C11D C12D 57.8(2) . . . . ?
C7D P1D C11D C12D -53.2(2) . . . . ?
B1D P1D C11D C12D 178.7(2) . . . . ?
C17D P1D C11D C16D -120.1(2) . . . . ?
C7D P1D C11D C16D 128.9(2) . . . . ?
B1D P1D C11D C16D 0.8(2) . . . . ?
C16D C11D C12D C13D 0.5(4) . . . . ?
P1D C11D C12D C13D -177.5(2) . . . . ?
C11D C12D C13D C14D -1.2(4) . . . . ?
C12D C13D C14D C15D 0.9(4) . . . . ?
C13D C14D C15D C16D 0.1(4) . . . . ?
C14D C15D C16D C11D -0.9(4) . . . . ?
C12D C11D C16D C15D 0.6(4) . . . . ?
P1D C11D C16D C15D 178.6(2) . . . . ?
C11D P1D C17D C18D -69.4(2) . . . . ?
C7D P1D C17D C18D 40.9(2) . . . . ?
B1D P1D C17D C18D 169.8(2) . . . . ?
C11D P1D C17D C22D 109.0(2) . . . . ?
C7D P1D C17D C22D -140.7(2) . . . . ?
B1D P1D C17D C22D -11.8(2) . . . . ?
C22D C17D C18D C19D -0.1(4) . . . . ?
P1D C17D C18D C19D 178.3(2) . . . . ?
C17D C18D C19D C20D -0.1(4) . . . . ?
C18D C19D C20D C21D -0.4(5) . . . . ?
C19D C20D C21D C22D 1.1(5) . . . . ?
C20D C21D C22D C17D -1.3(4) . . . . ?
C18D C17D C22D C21D 0.8(4) . . . . ?
P1D C17D C22D C21D -177.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 931317'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_03_pe13f178_0m
#TrackingRef '18895_web_deposit_cif_file_2_JordiBenet-Buchholz_1364379565.03 PE13f178_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 B O2 P'
_chemical_formula_weight         604.58
_chemical_absolute_configuration ad

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'
B B 0.0013 0.0007 '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   P2(1)

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

_cell_length_a                   9.6592(6)
_cell_length_b                   12.9354(11)
_cell_length_c                   14.2059(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.664(2)
_cell_angle_gamma                90.00
_cell_volume                     1700.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      36.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            23001
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         36.35
_reflns_number_total             12939
_reflns_number_gt                12301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0987P)²+0.2847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_number_reflns         12939
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
B1 B 0.34509(17) 1.21204(13) 0.12923(13) 0.0171(3) Uani 1 1 d . . .
H1A H 0.3861 1.2138 0.0736 0.026 Uiso 1 1 calc R . .
H1B H 0.4235 1.2101 0.1909 0.026 Uiso 1 1 calc R . .
H1C H 0.2862 1.2740 0.1280 0.026 Uiso 1 1 calc R . .
C1 C 0.34330(13) 0.97713(10) 0.12601(9) 0.01178(19) Uani 1 1 d . . .
H1 H 0.4310 0.9909 0.1823 0.014 Uiso 1 1 calc R . .
C2 C 0.28670(13) 0.87150(10) 0.14876(10) 0.0148(2) Uani 1 1 d . . .
H2A H 0.2521 0.8773 0.2077 0.018 Uiso 1 1 calc R . .
H2B H 0.2044 0.8497 0.0929 0.018 Uiso 1 1 calc R . .
C3 C 0.40739(15) 0.79068(11) 0.16672(10) 0.0161(2) Uani 1 1 d . . .
H3A H 0.4852 0.8096 0.2265 0.019 Uiso 1 1 calc R . .
H3B H 0.3686 0.7225 0.1783 0.019 Uiso 1 1 calc R . .
C4 C 0.47081(18) 0.78224(12) 0.07993(11) 0.0206(3) Uani 1 1 d . . .
H4A H 0.5540 0.7341 0.0971 0.025 Uiso 1 1 calc R . .
H4B H 0.3969 0.7535 0.0225 0.025 Uiso 1 1 calc R . .
C5 C 0.52050(17) 0.88750(13) 0.05276(12) 0.0207(3) Uani 1 1 d . . .
H5A H 0.5518 0.8804 -0.0075 0.025 Uiso 1 1 calc R . .
H5B H 0.6045 0.9114 0.1064 0.025 Uiso 1 1 calc R . .
C6 C 0.39973(15) 0.96820(11) 0.03530(10) 0.0167(2) Uani 1 1 d . . .
H6A H 0.3195 0.9481 -0.0226 0.020 Uiso 1 1 calc R . .
H6B H 0.4369 1.0361 0.0215 0.020 Uiso 1 1 calc R . .
C7 C 0.07027(12) 1.09381(11) 0.01017(8) 0.01317(19) Uani 1 1 d . . .
H7 H 0.0062 1.1495 0.0231 0.016 Uiso 1 1 calc R . .
C8 C -0.02370(15) 0.99587(11) -0.00848(10) 0.0186(3) Uani 1 1 d . . .
H8A H 0.0290 0.9387 -0.0294 0.022 Uiso 1 1 calc R . .
H8B H -0.0452 0.9747 0.0528 0.022 Uiso 1 1 calc R . .
C9 C -0.16515(17) 1.01760(14) -0.08879(12) 0.0265(3) Uani 1 1 d . . .
H9A H -0.2249 0.9541 -0.1015 0.032 Uiso 1 1 calc R . .
H9B H -0.2200 1.0719 -0.0659 0.032 Uiso 1 1 calc R . .
C10 C -0.1359(2) 1.05271(15) -0.18383(12) 0.0286(4) Uani 1 1 d . . .
H10A H -0.2285 1.0707 -0.2327 0.034 Uiso 1 1 calc R . .
H10B H -0.0915 0.9952 -0.2109 0.034 Uiso 1 1 calc R . .
C11 C -0.03502(17) 1.14656(14) -0.16673(11) 0.0235(3) Uani 1 1 d . . .
H11A H -0.0857 1.2070 -0.1495 0.028 Uiso 1 1 calc R . .
H11B H -0.0110 1.1629 -0.2283 0.028 Uiso 1 1 calc R . .
C12 C 0.10549(16) 1.12746(14) -0.08417(10) 0.0205(3) Uani 1 1 d . . .
H12A H 0.1628 1.0730 -0.1046 0.025 Uiso 1 1 calc R . .
H12B H 0.1639 1.1916 -0.0715 0.025 Uiso 1 1 calc R . .
C14 C 0.14836(11) 1.07579(9) 0.22396(8) 0.00997(18) Uani 1 1 d . . .
H14 H 0.1176 1.0019 0.2228 0.012 Uiso 1 1 calc R . .
C15 C 0.01260(12) 1.14006(10) 0.21298(8) 0.01080(18) Uani 1 1 d . . .
C16 C -0.11789(12) 1.08883(12) 0.20459(10) 0.0160(2) Uani 1 1 d . . .
H16 H -0.1193 1.0155 0.2069 0.019 Uiso 1 1 calc R . .
C17 C -0.24635(14) 1.14382(13) 0.19283(12) 0.0197(3) Uani 1 1 d . . .
H17 H -0.3340 1.1077 0.1871 0.024 Uiso 1 1 calc R . .
C18 C -0.24619(14) 1.25106(13) 0.18951(10) 0.0180(2) Uani 1 1 d . . .
H18 H -0.3333 1.2886 0.1818 0.022 Uiso 1 1 calc R . .
C19 C -0.11721(14) 1.30292(11) 0.19759(10) 0.0166(2) Uani 1 1 d . . .
H19 H -0.1165 1.3763 0.1954 0.020 Uiso 1 1 calc R . .
C20 C 0.01133(13) 1.24835(11) 0.20882(9) 0.0139(2) Uani 1 1 d . . .
H20 H 0.0984 1.2849 0.2137 0.017 Uiso 1 1 calc R . .
C21 C 0.26760(11) 1.09117(11) 0.32301(8) 0.01113(17) Uani 1 1 d . . .
H21 H 0.3563 1.0534 0.3195 0.013 Uiso 1 1 calc R . .
C22 C 0.22226(13) 1.04929(10) 0.41007(9) 0.0129(2) Uani 1 1 d . . .
H22A H 0.2810 1.0810 0.4721 0.015 Uiso 1 1 calc R . .
H22B H 0.1191 1.0646 0.4021 0.015 Uiso 1 1 calc R . .
C23 C 0.20561(12) 0.88127(10) 0.48554(8) 0.01184(19) Uani 1 1 d . . .
C24 C 0.04077(13) 0.86852(11) 0.45814(9) 0.0135(2) Uani 1 1 d . . .
C25 C -0.03573(14) 0.85955(11) 0.35851(9) 0.0159(2) Uani 1 1 d . . .
H25 H 0.0127 0.8701 0.3098 0.019 Uiso 1 1 calc R . .
C26 C -0.18252(15) 0.83518(13) 0.33035(11) 0.0207(3) Uani 1 1 d . . .
H26 H -0.2340 0.8309 0.2626 0.025 Uiso 1 1 calc R . .
C27 C -0.25372(15) 0.81717(14) 0.40074(12) 0.0230(3) Uani 1 1 d . . .
H27 H -0.3533 0.7993 0.3812 0.028 Uiso 1 1 calc R . .
C28 C -0.17924(15) 0.82522(14) 0.49983(12) 0.0213(3) Uani 1 1 d . . .
H28 H -0.2278 0.8132 0.5483 0.026 Uiso 1 1 calc R . .
C29 C -0.03239(14) 0.85118(13) 0.52809(10) 0.0177(2) Uani 1 1 d . . .
H29 H 0.0181 0.8571 0.5959 0.021 Uiso 1 1 calc R . .
C30 C 0.27238(13) 0.93066(10) 0.58681(9) 0.0132(2) Uani 1 1 d . . .
C31 C 0.20369(16) 1.01073(12) 0.62198(10) 0.0176(2) Uani 1 1 d . . .
H31 H 0.1109 1.0335 0.5841 0.021 Uiso 1 1 calc R . .
C32 C 0.27000(19) 1.05770(13) 0.71230(10) 0.0219(3) Uani 1 1 d . . .
H32 H 0.2220 1.1118 0.7356 0.026 Uiso 1 1 calc R . .
C33 C 0.4064(2) 1.02525(13) 0.76816(10) 0.0238(3) Uani 1 1 d . . .
H33 H 0.4511 1.0564 0.8300 0.029 Uiso 1 1 calc R . .
C34 C 0.47619(17) 0.94746(13) 0.73307(11) 0.0227(3) Uani 1 1 d . . .
H34 H 0.5696 0.9257 0.7707 0.027 Uiso 1 1 calc R . .
C35 C 0.41074(14) 0.90045(11) 0.64282(10) 0.0169(2) Uani 1 1 d . . .
H35 H 0.4604 0.8476 0.6192 0.020 Uiso 1 1 calc R . .
C36 C 0.26770(13) 0.77215(10) 0.48173(9) 0.0134(2) Uani 1 1 d . . .
C37 C 0.23747(17) 0.69428(12) 0.54159(11) 0.0199(2) Uani 1 1 d . . .
H37 H 0.1788 0.7095 0.5832 0.024 Uiso 1 1 calc R . .
C38 C 0.29251(18) 0.59501(14) 0.54065(12) 0.0246(3) Uani 1 1 d . . .
H38 H 0.2709 0.5429 0.5814 0.030 Uiso 1 1 calc R . .
C39 C 0.37913(17) 0.57151(12) 0.48029(12) 0.0221(3) Uani 1 1 d . . .
H39 H 0.4168 0.5037 0.4797 0.026 Uiso 1 1 calc R . .
C40 C 0.40996(15) 0.64855(12) 0.42076(11) 0.0194(2) Uani 1 1 d . . .
H40 H 0.4690 0.6333 0.3794 0.023 Uiso 1 1 calc R . .
C41 C 0.35425(14) 0.74845(12) 0.42161(10) 0.0162(2) Uani 1 1 d . . .
H41 H 0.3758 0.8004 0.3807 0.019 Uiso 1 1 calc R . .
O1 O 0.30391(10) 1.19719(8) 0.34307(7) 0.01479(17) Uani 1 1 d . . .
H1O H 0.3440 1.2199 0.3020 0.022 Uiso 1 1 calc R . .
O2 O 0.24588(10) 0.93999(8) 0.41116(6) 0.01297(16) Uani 1 1 d . . .
P1 P 0.22675(3) 1.09127(2) 0.11989(2) 0.00993(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 P1 1.9178(16) . ?
C1 C2 1.5400(19) . ?
C1 C6 1.5407(19) . ?
C1 P1 1.8436(13) . ?
C2 C3 1.5318(18) . ?
C3 C4 1.530(2) . ?
C4 C5 1.530(2) . ?
C5 C6 1.532(2) . ?
C7 C8 1.537(2) . ?
C7 C12 1.537(2) . ?
C7 P1 1.8342(10) . ?
C8 C9 1.5340(18) . ?
C9 C10 1.526(3) . ?
C10 C11 1.532(3) . ?
C11 C12 1.5381(19) . ?
C14 C15 1.5224(16) . ?
C14 C21 1.5545(14) . ?
C14 P1 1.8551(12) . ?
C15 C16 1.3985(17) . ?
C15 C20 1.4020(18) . ?
C16 C17 1.3981(19) . ?
C17 C18 1.388(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.3970(18) . ?
C21 O1 1.4240(17) . ?
C21 C22 1.5249(17) . ?
C22 O2 1.4315(17) . ?
C23 O2 1.4424(16) . ?
C23 C24 1.5358(17) . ?
C23 C30 1.5368(17) . ?
C23 C36 1.5406(19) . ?
C24 C29 1.393(2) . ?
C24 C25 1.4010(17) . ?
C25 C26 1.3945(18) . ?
C26 C27 1.386(2) . ?
C27 C28 1.389(2) . ?
C28 C29 1.3997(19) . ?
C30 C31 1.397(2) . ?
C30 C35 1.4007(17) . ?
C31 C32 1.398(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.381(3) . ?
C34 C35 1.3958(19) . ?
C36 C41 1.390(2) . ?
C36 C37 1.402(2) . ?
C37 C38 1.391(2) . ?
C38 C39 1.393(2) . ?
C39 C40 1.393(2) . ?
C40 C41 1.401(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 109.94(11) . . ?
C2 C1 P1 118.14(9) . . ?
C6 C1 P1 112.23(9) . . ?
C3 C2 C1 109.96(11) . . ?
C4 C3 C2 112.08(11) . . ?
C5 C4 C3 111.52(13) . . ?
C4 C5 C6 111.59(13) . . ?
C5 C6 C1 110.57(11) . . ?
C8 C7 C12 110.52(11) . . ?
C8 C7 P1 115.71(9) . . ?
C12 C7 P1 114.30(9) . . ?
C9 C8 C7 109.47(12) . . ?
C10 C9 C8 111.17(15) . . ?
C9 C10 C11 111.49(13) . . ?
C10 C11 C12 112.07(13) . . ?
C7 C12 C11 110.04(12) . . ?
C15 C14 C21 114.57(10) . . ?
C15 C14 P1 113.31(8) . . ?
C21 C14 P1 109.98(8) . . ?
C16 C15 C20 118.23(12) . . ?
C16 C15 C14 118.60(12) . . ?
C20 C15 C14 123.15(11) . . ?
C17 C16 C15 121.09(14) . . ?
C18 C17 C16 120.19(13) . . ?
C17 C18 C19 119.28(13) . . ?
C18 C19 C20 120.77(14) . . ?
C19 C20 C15 120.43(12) . . ?
O1 C21 C22 106.94(10) . . ?
O1 C21 C14 112.36(10) . . ?
C22 C21 C14 112.21(9) . . ?
O2 C22 C21 106.13(10) . . ?
O2 C23 C24 110.41(9) . . ?
O2 C23 C30 109.75(10) . . ?
C24 C23 C30 114.09(11) . . ?
O2 C23 C36 105.50(10) . . ?
C24 C23 C36 106.17(10) . . ?
C30 C23 C36 110.53(9) . . ?
C29 C24 C25 118.62(11) . . ?
C29 C24 C23 122.53(10) . . ?
C25 C24 C23 118.23(12) . . ?
C26 C25 C24 120.45(13) . . ?
C27 C26 C25 120.34(13) . . ?
C26 C27 C28 119.90(13) . . ?
C27 C28 C29 119.77(15) . . ?
C24 C29 C28 120.91(12) . . ?
C31 C30 C35 118.51(12) . . ?
C31 C30 C23 121.87(10) . . ?
C35 C30 C23 119.45(12) . . ?
C30 C31 C32 120.71(13) . . ?
C33 C32 C31 120.08(16) . . ?
C34 C33 C32 119.57(13) . . ?
C33 C34 C35 120.63(13) . . ?
C34 C35 C30 120.48(14) . . ?
C41 C36 C37 118.74(13) . . ?
C41 C36 C23 122.17(12) . . ?
C37 C36 C23 119.09(12) . . ?
C38 C37 C36 120.71(15) . . ?
C37 C38 C39 120.41(15) . . ?
C38 C39 C40 119.23(14) . . ?
C39 C40 C41 120.33(14) . . ?
C36 C41 C40 120.59(14) . . ?
C22 O2 C23 116.90(10) . . ?
C7 P1 C1 113.43(6) . . ?
C7 P1 C14 104.71(5) . . ?
C1 P1 C14 105.03(6) . . ?
C7 P1 B1 111.94(7) . . ?
C1 P1 B1 107.78(6) . . ?
C14 P1 B1 113.84(7) . . ?

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 58.39(13) . . . . ?
P1 C1 C2 C3 -171.03(9) . . . . ?
C1 C2 C3 C4 -56.36(15) . . . . ?
C2 C3 C4 C5 53.84(16) . . . . ?
C3 C4 C5 C6 -53.42(17) . . . . ?
C4 C5 C6 C1 56.11(16) . . . . ?
C2 C1 C6 C5 -58.59(14) . . . . ?
P1 C1 C6 C5 167.75(10) . . . . ?
C12 C7 C8 C9 -59.78(16) . . . . ?
P1 C7 C8 C9 168.31(11) . . . . ?
C7 C8 C9 C10 58.19(18) . . . . ?
C8 C9 C10 C11 -55.18(19) . . . . ?
C9 C10 C11 C12 53.46(19) . . . . ?
C8 C7 C12 C11 57.88(17) . . . . ?
P1 C7 C12 C11 -169.48(11) . . . . ?
C10 C11 C12 C7 -54.57(19) . . . . ?
C21 C14 C15 C16 -116.35(12) . . . . ?
P1 C14 C15 C16 116.33(11) . . . . ?
C21 C14 C15 C20 65.00(16) . . . . ?
P1 C14 C15 C20 -62.32(14) . . . . ?
C20 C15 C16 C17 -0.30(19) . . . . ?
C14 C15 C16 C17 -179.01(12) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C15 -0.5(2) . . . . ?
C16 C15 C20 C19 0.64(19) . . . . ?
C14 C15 C20 C19 179.30(11) . . . . ?
C15 C14 C21 O1 -52.84(14) . . . . ?
P1 C14 C21 O1 76.16(11) . . . . ?
C15 C14 C21 C22 67.72(14) . . . . ?
P1 C14 C21 C22 -163.29(9) . . . . ?
O1 C21 C22 O2 -155.89(9) . . . . ?
C14 C21 C22 O2 80.47(12) . . . . ?
O2 C23 C24 C29 -155.42(13) . . . . ?
C30 C23 C24 C29 -31.27(19) . . . . ?
C36 C23 C24 C29 90.71(16) . . . . ?
O2 C23 C24 C25 33.76(17) . . . . ?
C30 C23 C24 C25 157.90(12) . . . . ?
C36 C23 C24 C25 -80.12(14) . . . . ?
C29 C24 C25 C26 0.9(2) . . . . ?
C23 C24 C25 C26 172.08(14) . . . . ?
C24 C25 C26 C27 -1.5(2) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
C23 C24 C29 C28 -170.73(14) . . . . ?
C27 C28 C29 C24 -0.4(3) . . . . ?
O2 C23 C30 C31 86.32(15) . . . . ?
C24 C23 C30 C31 -38.18(18) . . . . ?
C36 C23 C30 C31 -157.73(13) . . . . ?
O2 C23 C30 C35 -88.82(14) . . . . ?
C24 C23 C30 C35 146.69(13) . . . . ?
C36 C23 C30 C35 27.14(17) . . . . ?
C35 C30 C31 C32 -1.7(2) . . . . ?
C23 C30 C31 C32 -176.87(14) . . . . ?
C30 C31 C32 C33 0.3(2) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C32 C33 C34 C35 -0.7(2) . . . . ?
C33 C34 C35 C30 -0.7(2) . . . . ?
C31 C30 C35 C34 1.9(2) . . . . ?
C23 C30 C35 C34 177.18(13) . . . . ?
O2 C23 C36 C41 5.14(14) . . . . ?
C24 C23 C36 C41 122.34(12) . . . . ?
C30 C23 C36 C41 -113.44(13) . . . . ?
O2 C23 C36 C37 -175.60(11) . . . . ?
C24 C23 C36 C37 -58.39(14) . . . . ?
C30 C23 C36 C37 65.83(15) . . . . ?
C41 C36 C37 C38 -0.2(2) . . . . ?
C23 C36 C37 C38 -179.54(13) . . . . ?
C36 C37 C38 C39 0.2(2) . . . . ?
C37 C38 C39 C40 -0.1(2) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C37 C36 C41 C40 0.12(19) . . . . ?
C23 C36 C41 C40 179.39(11) . . . . ?
C39 C40 C41 C36 0.0(2) . . . . ?
C21 C22 O2 C23 -177.73(9) . . . . ?
C24 C23 O2 C22 75.81(13) . . . . ?
C30 C23 O2 C22 -50.79(13) . . . . ?
C36 C23 O2 C22 -169.89(9) . . . . ?
C8 C7 P1 C1 52.60(12) . . . . ?
C12 C7 P1 C1 -77.53(13) . . . . ?
C8 C7 P1 C14 -61.36(11) . . . . ?
C12 C7 P1 C14 168.52(11) . . . . ?
C8 C7 P1 B1 174.83(11) . . . . ?
C12 C7 P1 B1 44.71(13) . . . . ?
C2 C1 P1 C7 -72.08(11) . . . . ?
C6 C1 P1 C7 57.45(11) . . . . ?
C2 C1 P1 C14 41.69(10) . . . . ?
C6 C1 P1 C14 171.22(9) . . . . ?
C2 C1 P1 B1 163.40(10) . . . . ?
C6 C1 P1 B1 -67.07(10) . . . . ?
C15 C14 P1 C7 -40.73(10) . . . . ?
C21 C14 P1 C7 -170.40(9) . . . . ?
C15 C14 P1 C1 -160.48(8) . . . . ?
C21 C14 P1 C1 69.85(9) . . . . ?
C15 C14 P1 B1 81.86(10) . . . . ?
C21 C14 P1 B1 -47.82(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        36.35
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 931318'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_04_pe656_0m
#TrackingRef '18896_web_deposit_cif_file_3_JordiBenet-Buchholz_1364379565.04 pe656_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 B O P'
_chemical_formula_weight         320.16

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'
B B 0.0013 0.0007 '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   P2(1)

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

_cell_length_a                   9.1144(6)
_cell_length_b                   10.1755(7)
_cell_length_c                   9.5868(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.133(4)
_cell_angle_gamma                90.00
_cell_volume                     882.23(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6354
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      35.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14246
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         36.88
_reflns_number_total             6941
_reflns_number_gt                6195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_number_reflns         6941
_refine_ls_number_parameters     215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
B1 B 0.81740(17) 0.52724(16) 0.30455(16) 0.0263(3) Uani 1 1 d . . .
H1AB H 0.8061 0.4368 0.2698 0.039 Uiso 1 1 calc R . .
H1BB H 0.7722 0.5356 0.3917 0.039 Uiso 1 1 calc R . .
H1CB H 0.9228 0.5491 0.3230 0.039 Uiso 1 1 calc R . .
C1 C 0.73985(12) 0.81819(12) 0.21606(12) 0.0192(2) Uani 1 1 d . . .
H1A H 0.8426 0.8476 0.2112 0.023 Uiso 1 1 calc R . .
H1B H 0.6733 0.8718 0.1492 0.023 Uiso 1 1 calc R . .
C2 C 0.70035(14) 0.83918(13) 0.36656(13) 0.0229(2) Uani 1 1 d . . .
H2 H 0.6105 0.7860 0.3787 0.027 Uiso 1 1 calc R . .
C3 C 0.66850(13) 0.98159(13) 0.39293(12) 0.0203(2) Uani 1 1 d . . .
C4 C 0.52750(14) 1.03248(15) 0.35274(14) 0.0264(3) Uani 1 1 d . . .
H4 H 0.4512 0.9763 0.3108 0.032 Uiso 1 1 calc R . .
C5 C 0.49767(15) 1.16393(16) 0.37333(15) 0.0309(3) Uani 1 1 d . . .
H5 H 0.4009 1.1973 0.3469 0.037 Uiso 1 1 calc R . .
C6 C 0.60893(18) 1.24674(16) 0.43242(16) 0.0318(3) Uani 1 1 d . . .
H6 H 0.5889 1.3373 0.4451 0.038 Uiso 1 1 calc R . .
C7 C 0.75028(17) 1.19717(15) 0.47336(16) 0.0288(3) Uani 1 1 d . . .
H7 H 0.8267 1.2539 0.5140 0.035 Uiso 1 1 calc R . .
C8 C 0.77918(13) 1.06488(14) 0.45463(13) 0.0226(2) Uani 1 1 d . . .
H8 H 0.8751 1.0309 0.4841 0.027 Uiso 1 1 calc R . .
C9 C 0.79639(11) 0.62473(12) 0.00133(12) 0.0196(2) Uani 1 1 d . . .
C10 C 0.79743(14) 0.49678(15) -0.05289(14) 0.0256(2) Uani 1 1 d . . .
H10 H 0.7596 0.4259 -0.0036 0.031 Uiso 1 1 calc R . .
C11 C 0.85388(15) 0.47379(18) -0.17885(15) 0.0330(3) Uani 1 1 d . . .
H11 H 0.8543 0.3872 -0.2158 0.040 Uiso 1 1 calc R . .
C12 C 0.90952(15) 0.5768(2) -0.25060(15) 0.0350(4) Uani 1 1 d . . .
H12 H 0.9475 0.5606 -0.3369 0.042 Uiso 1 1 calc R . .
C13 C 0.91018(15) 0.70374(18) -0.19712(15) 0.0332(3) Uani 1 1 d . . .
H13 H 0.9491 0.7739 -0.2466 0.040 Uiso 1 1 calc R . .
C14 C 0.85384(13) 0.72825(15) -0.07097(14) 0.0250(2) Uani 1 1 d . . .
H14 H 0.8545 0.8150 -0.0343 0.030 Uiso 1 1 calc R . .
C15 C 0.52463(11) 0.62210(11) 0.12296(11) 0.0167(2) Uani 1 1 d . . .
C16 C 0.44284(13) 0.56160(13) 0.21892(13) 0.0223(2) Uani 1 1 d . . .
H16 H 0.4912 0.5299 0.3059 0.027 Uiso 1 1 calc R . .
C17 C 0.29005(13) 0.54772(14) 0.18690(14) 0.0258(2) Uani 1 1 d . . .
H17 H 0.2344 0.5072 0.2525 0.031 Uiso 1 1 calc R . .
C18 C 0.21923(12) 0.59299(14) 0.05937(14) 0.0243(2) Uani 1 1 d . . .
H18 H 0.1152 0.5835 0.0380 0.029 Uiso 1 1 calc R . .
C19 C 0.30035(11) 0.65222(15) -0.03718(12) 0.0229(2) Uani 1 1 d . . .
H19 H 0.2520 0.6819 -0.1250 0.027 Uiso 1 1 calc R . .
C20 C 0.45224(12) 0.66786(11) -0.00495(12) 0.0198(2) Uani 1 1 d . . .
H20 H 0.5072 0.7099 -0.0702 0.024 Uiso 1 1 calc R . .
O1 O 0.81843(16) 0.79823(13) 0.46792(12) 0.0413(3) Uani 1 1 d . . .
H1O H 0.827(3) 0.726(3) 0.467(2) 0.045(6) Uiso 1 1 d . . .
P1 P 0.72196(3) 0.64515(3) 0.16609(3) 0.01660(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 P1 1.9161(15) . ?
C1 C2 1.5447(16) . ?
C1 P1 1.8267(13) . ?
C2 O1 1.4199(17) . ?
C2 C3 1.5053(19) . ?
C3 C8 1.3920(17) . ?
C3 C4 1.3947(18) . ?
C4 C5 1.384(2) . ?
C5 C6 1.384(2) . ?
C6 C7 1.394(2) . ?
C7 C8 1.388(2) . ?
C9 C14 1.3979(17) . ?
C9 C10 1.4023(19) . ?
C9 P1 1.8068(11) . ?
C10 C11 1.3900(18) . ?
C11 C12 1.384(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.3938(19) . ?
C15 C16 1.3969(15) . ?
C15 C20 1.3982(16) . ?
C15 P1 1.8100(11) . ?
C16 C17 1.3955(17) . ?
C17 C18 1.388(2) . ?
C18 C19 1.3915(18) . ?
C19 C20 1.3896(15) . ?

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 P1 110.77(8) . . ?
O1 C2 C3 108.25(11) . . ?
O1 C2 C1 110.72(11) . . ?
C3 C2 C1 111.23(10) . . ?
C8 C3 C4 119.05(13) . . ?
C8 C3 C2 120.85(11) . . ?
C4 C3 C2 120.09(12) . . ?
C5 C4 C3 120.67(13) . . ?
C4 C5 C6 119.98(13) . . ?
C5 C6 C7 119.96(14) . . ?
C8 C7 C6 119.89(14) . . ?
C7 C8 C3 120.43(12) . . ?
C14 C9 C10 119.71(11) . . ?
C14 C9 P1 123.45(10) . . ?
C10 C9 P1 116.83(9) . . ?
C11 C10 C9 119.90(13) . . ?
C12 C11 C10 120.15(15) . . ?
C11 C12 C13 120.38(12) . . ?
C12 C13 C14 120.09(14) . . ?
C13 C14 C9 119.76(14) . . ?
C16 C15 C20 119.48(10) . . ?
C16 C15 P1 120.20(9) . . ?
C20 C15 P1 120.30(8) . . ?
C17 C16 C15 119.96(12) . . ?
C18 C17 C16 120.15(11) . . ?
C17 C18 C19 120.14(10) . . ?
C20 C19 C18 119.91(11) . . ?
C19 C20 C15 120.36(10) . . ?
C9 P1 C15 104.82(5) . . ?
C9 P1 C1 108.01(5) . . ?
C15 P1 C1 103.81(5) . . ?
C9 P1 B1 110.25(6) . . ?
C15 P1 B1 115.46(6) . . ?
C1 P1 B1 113.82(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
P1 C1 C2 O1 77.22(12) . . . . ?
P1 C1 C2 C3 -162.38(8) . . . . ?
O1 C2 C3 C8 27.93(15) . . . . ?
C1 C2 C3 C8 -93.93(13) . . . . ?
O1 C2 C3 C4 -153.45(12) . . . . ?
C1 C2 C3 C4 84.70(13) . . . . ?
C8 C3 C4 C5 0.20(18) . . . . ?
C2 C3 C4 C5 -178.45(11) . . . . ?
C3 C4 C5 C6 0.97(19) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C3 1.1(2) . . . . ?
C4 C3 C8 C7 -1.24(17) . . . . ?
C2 C3 C8 C7 177.40(11) . . . . ?
C14 C9 C10 C11 -0.75(18) . . . . ?
P1 C9 C10 C11 -179.64(9) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C12 C13 C14 C9 -0.1(2) . . . . ?
C10 C9 C14 C13 0.71(18) . . . . ?
P1 C9 C14 C13 179.52(10) . . . . ?
C20 C15 C16 C17 -0.25(18) . . . . ?
P1 C15 C16 C17 178.03(10) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
C18 C19 C20 C15 1.25(19) . . . . ?
C16 C15 C20 C19 -0.63(17) . . . . ?
P1 C15 C20 C19 -178.91(10) . . . . ?
C14 C9 P1 C15 109.27(10) . . . . ?
C10 C9 P1 C15 -71.89(10) . . . . ?
C14 C9 P1 C1 -0.95(11) . . . . ?
C10 C9 P1 C1 177.90(9) . . . . ?
C14 C9 P1 B1 -125.88(11) . . . . ?
C10 C9 P1 B1 52.97(11) . . . . ?
C16 C15 P1 C9 145.12(10) . . . . ?
C20 C15 P1 C9 -36.62(11) . . . . ?
C16 C15 P1 C1 -101.66(10) . . . . ?
C20 C15 P1 C1 76.60(10) . . . . ?
C16 C15 P1 B1 23.62(12) . . . . ?
C20 C15 P1 B1 -158.12(9) . . . . ?
C2 C1 P1 C9 -171.41(8) . . . . ?
C2 C1 P1 C15 77.69(9) . . . . ?
C2 C1 P1 B1 -48.63(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 931319'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_06_pe677f50-b_0m
#TrackingRef '18898_web_deposit_cif_file_5_JordiBenet-Buchholz_1364379565.06 PE677f50-b_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 B O2 P'
_chemical_formula_weight         364.21

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'
B B 0.0013 0.0007 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   14.456(3)
_cell_length_b                   15.0089(18)
_cell_length_c                   28.280(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6135.8(17)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5171
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            28811
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         30.52
_reflns_number_total             16496
_reflns_number_gt                11016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_number_reflns         16496
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
P1A P 0.48492(4) -0.06203(3) 0.342298(17) 0.01947(11) Uani 1 1 d . . .
O1A O 0.27490(10) -0.07850(9) 0.31264(5) 0.0311(4) Uani 1 1 d . . .
H1AO H 0.2293 -0.0764 0.2943 0.047 Uiso 1 1 d R . .
O2A O 0.34631(10) 0.11155(8) 0.41834(4) 0.0245(3) Uani 1 1 d . . .
C1A C 0.37976(14) -0.00039(12) 0.36055(6) 0.0190(4) Uani 1 1 d . . .
H1A H 0.3488 -0.0353 0.3862 0.023 Uiso 1 1 calc R . .
C2A C 0.40908(14) 0.08980(12) 0.38142(7) 0.0213(5) Uani 1 1 d . . .
H19 H 0.4729 0.0860 0.3940 0.026 Uiso 1 1 calc R . .
H20 H 0.4076 0.1364 0.3566 0.026 Uiso 1 1 calc R . .
C3A C 0.34863(19) 0.20432(13) 0.42896(8) 0.0397(7) Uani 1 1 d . . .
H21 H 0.4115 0.2214 0.4382 0.060 Uiso 1 1 calc R . .
H22 H 0.3059 0.2170 0.4550 0.060 Uiso 1 1 calc R . .
H23 H 0.3300 0.2384 0.4010 0.060 Uiso 1 1 calc R . .
C4A C 0.31083(14) 0.00890(12) 0.31932(7) 0.0214(5) Uani 1 1 d . . .
H4A H 0.3453 0.0272 0.2902 0.026 Uiso 1 1 calc R . .
C5A C 0.23615(14) 0.07697(13) 0.32948(6) 0.0220(5) Uani 1 1 d . . .
C6A C 0.23988(15) 0.16185(13) 0.30926(7) 0.0265(5) Uani 1 1 d . . .
H6A H 0.2872 0.1756 0.2871 0.032 Uiso 1 1 calc R . .
C7A C 0.17515(16) 0.22615(14) 0.32117(7) 0.0324(6) Uani 1 1 d . . .
H7A H 0.1786 0.2836 0.3072 0.039 Uiso 1 1 calc R . .
C8A C 0.10597(17) 0.20746(15) 0.35304(8) 0.0357(6) Uani 1 1 d . . .
H8A H 0.0625 0.2521 0.3615 0.043 Uiso 1 1 calc R . .
C9A C 0.10005(16) 0.12316(16) 0.37272(7) 0.0320(6) Uani 1 1 d . . .
H9A H 0.0519 0.1098 0.3945 0.038 Uiso 1 1 calc R . .
C10A C 0.16445(15) 0.05802(14) 0.36070(6) 0.0256(5) Uani 1 1 d . . .
H10A H 0.1594 0.0001 0.3740 0.031 Uiso 1 1 calc R . .
C11A C 0.46139(14) -0.17874(12) 0.33118(6) 0.0194(4) Uani 1 1 d . . .
C12A C 0.39301(15) -0.22688(13) 0.35479(7) 0.0262(5) Uani 1 1 d . . .
H12A H 0.3510 -0.1972 0.3753 0.031 Uiso 1 1 calc R . .
C13A C 0.38662(16) -0.31864(13) 0.34820(8) 0.0305(5) Uani 1 1 d . . .
H13A H 0.3401 -0.3514 0.3643 0.037 Uiso 1 1 calc R . .
C14A C 0.44737(16) -0.36243(14) 0.31847(7) 0.0297(5) Uani 1 1 d . . .
H14A H 0.4424 -0.4250 0.3143 0.036 Uiso 1 1 calc R . .
C15A C 0.51497(18) -0.31552(14) 0.29495(8) 0.0350(6) Uani 1 1 d . . .
H15A H 0.5565 -0.3458 0.2745 0.042 Uiso 1 1 calc R . .
C16A C 0.52267(16) -0.22333(14) 0.30107(7) 0.0289(5) Uani 1 1 d . . .
H16A H 0.5694 -0.1911 0.2848 0.035 Uiso 1 1 calc R . .
C17A C 0.55332(14) -0.06489(13) 0.39630(7) 0.0230(5) Uani 1 1 d . . .
C18A C 0.64679(15) -0.04529(15) 0.39524(8) 0.0353(6) Uani 1 1 d . . .
H18A H 0.6757 -0.0312 0.3660 0.042 Uiso 1 1 calc R . .
C19A C 0.69853(18) -0.04597(17) 0.43635(9) 0.0478(7) Uani 1 1 d . . .
H19A H 0.7629 -0.0333 0.4352 0.057 Uiso 1 1 calc R . .
C20A C 0.65723(17) -0.06496(15) 0.47892(8) 0.0410(6) Uani 1 1 d . . .
H20A H 0.6928 -0.0643 0.5072 0.049 Uiso 1 1 calc R . .
C21A C 0.56440(17) -0.08498(16) 0.48064(8) 0.0391(6) Uani 1 1 d . . .
H21A H 0.5360 -0.0984 0.5101 0.047 Uiso 1 1 calc R . .
C22A C 0.51230(16) -0.08559(14) 0.43956(7) 0.0298(5) Uani 1 1 d . . .
H22A H 0.4484 -0.1002 0.4408 0.036 Uiso 1 1 calc R . .
B1A B 0.5451(2) -0.00504(18) 0.29031(9) 0.0348(7) Uani 1 1 d . . .
H1B1 H 0.6063 -0.0316 0.2855 0.042 Uiso 1 1 d R . .
H2B1 H 0.5519 0.0587 0.2971 0.042 Uiso 1 1 d R . .
H3B1 H 0.5077 -0.0129 0.2617 0.042 Uiso 1 1 d R . .
P1C P 0.51312(4) 0.44161(3) 0.480133(18) 0.02207(12) Uani 1 1 d . . .
O1C O 0.66631(10) 0.61915(9) 0.41165(4) 0.0237(3) Uani 1 1 d . . .
O2C O 0.76519(10) 0.44638(9) 0.49222(5) 0.0310(4) Uani 1 1 d . . .
H2C H 0.7997 0.4391 0.5158 0.047 Uiso 1 1 d R . .
C1C C 0.62002(14) 0.49984(12) 0.46257(7) 0.0199(4) Uani 1 1 d . . .
H1C H 0.6495 0.4639 0.4369 0.024 Uiso 1 1 calc R . .
C2C C 0.59256(14) 0.58962(12) 0.44108(7) 0.0207(5) Uani 1 1 d . . .
H29 H 0.5353 0.5830 0.4222 0.025 Uiso 1 1 calc R . .
H30 H 0.5810 0.6336 0.4665 0.025 Uiso 1 1 calc R . .
C3C C 0.66446(17) 0.71348(13) 0.40464(7) 0.0321(6) Uani 1 1 d . . .
H31 H 0.6053 0.7306 0.3903 0.048 Uiso 1 1 calc R . .
H32 H 0.7153 0.7308 0.3836 0.048 Uiso 1 1 calc R . .
H33 H 0.6715 0.7436 0.4352 0.048 Uiso 1 1 calc R . .
C4C C 0.69040(14) 0.50439(12) 0.50455(7) 0.0213(5) Uani 1 1 d . . .
H4C H 0.6595 0.4800 0.5334 0.026 Uiso 1 1 calc R . .
C5C C 0.72511(15) 0.59767(13) 0.51577(7) 0.0231(5) Uani 1 1 d . . .
C6C C 0.67861(16) 0.65039(14) 0.54857(7) 0.0291(5) Uani 1 1 d . . .
H6C H 0.6258 0.6276 0.5645 0.035 Uiso 1 1 calc R . .
C7C C 0.70931(18) 0.73643(15) 0.55807(8) 0.0367(6) Uani 1 1 d . . .
H7C H 0.6767 0.7724 0.5801 0.044 Uiso 1 1 calc R . .
C8C C 0.78703(18) 0.76999(15) 0.53559(8) 0.0373(6) Uani 1 1 d . . .
H8C H 0.8079 0.8287 0.5423 0.045 Uiso 1 1 calc R . .
C9C C 0.83401(17) 0.71747(15) 0.50333(8) 0.0352(6) Uani 1 1 d . . .
H9C H 0.8874 0.7402 0.4879 0.042 Uiso 1 1 calc R . .
C10C C 0.80359(15) 0.63166(14) 0.49341(7) 0.0289(5) Uani 1 1 d . . .
H10C H 0.8364 0.5960 0.4713 0.035 Uiso 1 1 calc R . .
C11C C 0.54284(14) 0.32931(12) 0.49845(7) 0.0205(5) Uani 1 1 d . . .
C12C C 0.62048(18) 0.28519(14) 0.48281(8) 0.0385(6) Uani 1 1 d . . .
H12C H 0.6638 0.3151 0.4632 0.046 Uiso 1 1 calc R . .
C13C C 0.63580(19) 0.19671(15) 0.49570(9) 0.0435(7) Uani 1 1 d . . .
H13C H 0.6898 0.1668 0.4850 0.052 Uiso 1 1 calc R . .
C14C C 0.57343(17) 0.15279(14) 0.52374(8) 0.0349(6) Uani 1 1 d . . .
H14C H 0.5837 0.0923 0.5322 0.042 Uiso 1 1 calc R . .
C15C C 0.49629(18) 0.19649(15) 0.53951(8) 0.0387(6) Uani 1 1 d . . .
H15C H 0.4531 0.1662 0.5591 0.046 Uiso 1 1 calc R . .
C16C C 0.48082(17) 0.28435(14) 0.52716(7) 0.0316(5) Uani 1 1 d . . .
H16C H 0.4272 0.3141 0.5385 0.038 Uiso 1 1 calc R . .
C17C C 0.44677(14) 0.42774(13) 0.42610(7) 0.0241(5) Uani 1 1 d . . .
C18C C 0.48797(16) 0.39728(13) 0.38449(7) 0.0270(5) Uani 1 1 d . . .
H18C H 0.5519 0.3827 0.3840 0.032 Uiso 1 1 calc R . .
C19C C 0.43493(16) 0.38830(15) 0.34365(8) 0.0352(6) Uani 1 1 d . . .
H19C H 0.4628 0.3681 0.3152 0.042 Uiso 1 1 calc R . .
C20C C 0.34111(18) 0.40883(15) 0.34453(9) 0.0443(7) Uani 1 1 d . . .
H20C H 0.3053 0.4035 0.3165 0.053 Uiso 1 1 calc R . .
C21C C 0.30023(17) 0.43667(15) 0.38555(9) 0.0436(7) Uani 1 1 d . . .
H21C H 0.2357 0.4488 0.3862 0.052 Uiso 1 1 calc R . .
C22C C 0.35258(15) 0.44717(14) 0.42609(8) 0.0336(6) Uani 1 1 d . . .
H22C H 0.3240 0.4679 0.4543 0.040 Uiso 1 1 calc R . .
B1C B 0.44616(19) 0.50542(18) 0.52765(10) 0.0391(7) Uani 1 1 d . . .
H1BX H 0.3906 0.4718 0.5363 0.047 Uiso 1 1 d R . .
H2BX H 0.4282 0.5640 0.5154 0.047 Uiso 1 1 d R . .
H3BX H 0.4854 0.5132 0.5556 0.047 Uiso 1 1 d R . .
P1D P 0.97030(4) 0.56213(3) 0.329303(16) 0.01797(11) Uani 1 1 d . . .
O1D O 0.86549(10) 0.38102(9) 0.24679(5) 0.0244(3) Uani 1 1 d . . .
O2D O 0.72827(10) 0.55746(10) 0.32199(5) 0.0348(4) Uani 1 1 d . . .
H2D H 0.7078 0.5867 0.3451 0.052 Uiso 1 1 d R . .
C1D C 0.87579(13) 0.49497(12) 0.30445(7) 0.0181(4) Uani 1 1 d . . .
H1D H 0.8545 0.5267 0.2753 0.022 Uiso 1 1 calc R . .
C2D C 0.91485(14) 0.40526(12) 0.28808(7) 0.0192(4) Uani 1 1 d . . .
H34 H 0.9817 0.4107 0.2811 0.023 Uiso 1 1 calc R . .
H35 H 0.9065 0.3596 0.3130 0.023 Uiso 1 1 calc R . .
C3D C 0.88673(18) 0.29319(14) 0.23096(8) 0.0388(6) Uani 1 1 d . . .
H36 H 0.9529 0.2891 0.2238 0.058 Uiso 1 1 calc R . .
H37 H 0.8509 0.2799 0.2024 0.058 Uiso 1 1 calc R . .
H38 H 0.8710 0.2502 0.2558 0.058 Uiso 1 1 calc R . .
C4D C 0.79119(13) 0.49164(13) 0.33853(7) 0.0224(5) Uani 1 1 d . . .
H4D H 0.8122 0.5084 0.3710 0.027 Uiso 1 1 calc R . .
C5D C 0.74648(14) 0.40117(13) 0.34061(7) 0.0227(5) Uani 1 1 d . . .
C6D C 0.76902(17) 0.34208(15) 0.37649(8) 0.0344(6) Uani 1 1 d . . .
H6D H 0.8099 0.3609 0.4008 0.041 Uiso 1 1 calc R . .
C7D C 0.7337(2) 0.25663(16) 0.37789(10) 0.0558(8) Uani 1 1 d . . .
H7D H 0.7516 0.2171 0.4025 0.067 Uiso 1 1 calc R . .
C8D C 0.6724(2) 0.22882(17) 0.34361(10) 0.0659(9) Uani 1 1 d . . .
H8D H 0.6468 0.1705 0.3447 0.079 Uiso 1 1 calc R . .
C9D C 0.64868(18) 0.28627(19) 0.30789(9) 0.0560(8) Uani 1 1 d . . .
H9D H 0.6070 0.2672 0.2840 0.067 Uiso 1 1 calc R . .
C10D C 0.68469(16) 0.37193(17) 0.30617(7) 0.0345(6) Uani 1 1 d . . .
H10D H 0.6670 0.4109 0.2813 0.041 Uiso 1 1 calc R . .
C11D C 0.92697(14) 0.67391(12) 0.33851(7) 0.0206(5) Uani 1 1 d . . .
C12D C 0.87396(15) 0.71815(13) 0.30449(7) 0.0256(5) Uani 1 1 d . . .
H12D H 0.8548 0.6877 0.2767 0.031 Uiso 1 1 calc R . .
C13D C 0.84930(16) 0.80673(14) 0.31133(8) 0.0329(6) Uani 1 1 d . . .
H13D H 0.8134 0.8367 0.2881 0.039 Uiso 1 1 calc R . .
C14D C 0.87684(17) 0.85137(14) 0.35172(8) 0.0348(6) Uani 1 1 d . . .
H14D H 0.8610 0.9123 0.3559 0.042 Uiso 1 1 calc R . .
C15D C 0.92727(18) 0.80745(15) 0.38586(8) 0.0356(6) Uani 1 1 d . . .
H15D H 0.9446 0.8375 0.4141 0.043 Uiso 1 1 calc R . .
C16D C 0.95279(16) 0.71931(14) 0.37906(7) 0.0289(5) Uani 1 1 d . . .
H16D H 0.9884 0.6897 0.4025 0.035 Uiso 1 1 calc R . .
C17D C 1.05401(13) 0.56911(12) 0.28172(6) 0.0184(4) Uani 1 1 d . . .
C18D C 1.14764(14) 0.56358(13) 0.29278(7) 0.0252(5) Uani 1 1 d . . .
H18D H 1.1662 0.5586 0.3249 0.030 Uiso 1 1 calc R . .
C19D C 1.21427(15) 0.56522(15) 0.25751(7) 0.0307(5) Uani 1 1 d . . .
H19D H 1.2780 0.5625 0.2655 0.037 Uiso 1 1 calc R . .
C20D C 1.18758(16) 0.57086(14) 0.21065(7) 0.0307(5) Uani 1 1 d . . .
H20D H 1.2329 0.5704 0.1863 0.037 Uiso 1 1 calc R . .
C21D C 1.09492(15) 0.57721(14) 0.19929(7) 0.0290(5) Uani 1 1 d . . .
H21D H 1.0767 0.5819 0.1671 0.035 Uiso 1 1 calc R . .
C22D C 1.02853(15) 0.57676(13) 0.23439(6) 0.0235(5) Uani 1 1 d . . .
H22D H 0.9650 0.5817 0.2262 0.028 Uiso 1 1 calc R . .
B1D B 1.02159(18) 0.50925(17) 0.38510(8) 0.0271(6) Uani 1 1 d . . .
H10 H 1.0721 0.5467 0.3970 0.033 Uiso 1 1 d R . .
H11 H 1.0456 0.4499 0.3775 0.033 Uiso 1 1 d R . .
H12 H 0.9734 0.5041 0.4093 0.033 Uiso 1 1 d 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
P1A C11A 1.8120(19) . ?
P1A C17A 1.820(2) . ?
P1A C1A 1.853(2) . ?
P1A B1A 1.910(2) . ?
O1A C4A 1.424(2) . ?
O2A C2A 1.421(2) . ?
O2A C3A 1.425(2) . ?
C1A C2A 1.536(3) . ?
C1A C4A 1.540(3) . ?
C4A C5A 1.514(3) . ?
C5A C10A 1.391(3) . ?
C5A C6A 1.397(3) . ?
C6A C7A 1.386(3) . ?
C7A C8A 1.375(3) . ?
C8A C9A 1.385(3) . ?
C9A C10A 1.392(3) . ?
C11A C12A 1.395(3) . ?
C11A C16A 1.399(3) . ?
C12A C13A 1.393(3) . ?
C13A C14A 1.382(3) . ?
C14A C15A 1.376(3) . ?
C15A C16A 1.399(3) . ?
C17A C18A 1.383(3) . ?
C17A C22A 1.395(3) . ?
C18A C19A 1.383(3) . ?
C19A C20A 1.374(3) . ?
C20A C21A 1.376(3) . ?
C21A C22A 1.384(3) . ?
P1C C11C 1.8148(19) . ?
P1C C17C 1.816(2) . ?
P1C C1C 1.844(2) . ?
P1C B1C 1.913(3) . ?
O1C C2C 1.423(2) . ?
O1C C3C 1.430(2) . ?
O2C C4C 1.431(2) . ?
C1C C2C 1.531(3) . ?
C1C C4C 1.565(3) . ?
C4C C5C 1.521(3) . ?
C5C C6C 1.392(3) . ?
C5C C10C 1.395(3) . ?
C6C C7C 1.392(3) . ?
C7C C8C 1.386(3) . ?
C8C C9C 1.384(3) . ?
C9C C10C 1.390(3) . ?
C11C C12C 1.376(3) . ?
C11C C16C 1.385(3) . ?
C12C C13C 1.395(3) . ?
C13C C14C 1.370(3) . ?
C14C C15C 1.368(3) . ?
C15C C16C 1.383(3) . ?
C17C C22C 1.393(3) . ?
C17C C18C 1.396(3) . ?
C18C C19C 1.393(3) . ?
C19C C20C 1.391(3) . ?
C20C C21C 1.367(4) . ?
C21C C22C 1.383(3) . ?
P1D C11D 1.8097(19) . ?
P1D C17D 1.8129(19) . ?
P1D C1D 1.8376(19) . ?
P1D B1D 1.916(2) . ?
O1D C2D 1.416(2) . ?
O1D C3D 1.426(2) . ?
O2D C4D 1.422(2) . ?
C1D C2D 1.532(2) . ?
C1D C4D 1.558(3) . ?
C4D C5D 1.505(3) . ?
C5D C6D 1.386(3) . ?
C5D C10D 1.393(3) . ?
C6D C7D 1.381(3) . ?
C7D C8D 1.379(4) . ?
C8D C9D 1.372(4) . ?
C9D C10D 1.388(3) . ?
C11D C16D 1.385(3) . ?
C11D C12D 1.398(3) . ?
C12D C13D 1.390(3) . ?
C13D C14D 1.383(3) . ?
C14D C15D 1.378(3) . ?
C15D C16D 1.387(3) . ?
C17D C18D 1.392(3) . ?
C17D C22D 1.393(3) . ?
C18D C19D 1.387(3) . ?
C19D C20D 1.383(3) . ?
C20D C21D 1.381(3) . ?
C21D C22D 1.381(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
C11A P1A C17A 103.00(9) . . ?
C11A P1A C1A 112.15(9) . . ?
C17A P1A C1A 102.93(9) . . ?
C11A P1A B1A 112.63(10) . . ?
C17A P1A B1A 114.15(11) . . ?
C1A P1A B1A 111.36(11) . . ?
C2A O2A C3A 111.37(15) . . ?
C2A C1A C4A 112.93(15) . . ?
C2A C1A P1A 108.70(13) . . ?
C4A C1A P1A 111.42(13) . . ?
O2A C2A C1A 107.97(15) . . ?
O1A C4A C5A 112.76(16) . . ?
O1A C4A C1A 104.66(15) . . ?
C5A C4A C1A 112.27(15) . . ?
C10A C5A C6A 118.35(19) . . ?
C10A C5A C4A 120.91(17) . . ?
C6A C5A C4A 120.68(18) . . ?
C7A C6A C5A 120.6(2) . . ?
C8A C7A C6A 120.6(2) . . ?
C7A C8A C9A 119.6(2) . . ?
C8A C9A C10A 120.1(2) . . ?
C5A C10A C9A 120.6(2) . . ?
C12A C11A C16A 119.50(18) . . ?
C12A C11A P1A 123.42(15) . . ?
C16A C11A P1A 116.69(15) . . ?
C13A C12A C11A 119.7(2) . . ?
C14A C13A C12A 120.6(2) . . ?
C15A C14A C13A 120.1(2) . . ?
C14A C15A C16A 120.2(2) . . ?
C15A C16A C11A 119.9(2) . . ?
C18A C17A C22A 118.8(2) . . ?
C18A C17A P1A 120.49(16) . . ?
C22A C17A P1A 120.69(16) . . ?
C19A C18A C17A 120.6(2) . . ?
C20A C19A C18A 120.2(2) . . ?
C19A C20A C21A 120.0(2) . . ?
C20A C21A C22A 120.2(2) . . ?
C21A C22A C17A 120.2(2) . . ?
C11C P1C C17C 104.99(9) . . ?
C11C P1C C1C 108.58(9) . . ?
C17C P1C C1C 105.69(9) . . ?
C11C P1C B1C 112.60(11) . . ?
C17C P1C B1C 112.41(11) . . ?
C1C P1C B1C 112.08(11) . . ?
C2C O1C C3C 112.06(15) . . ?
C2C C1C C4C 115.56(16) . . ?
C2C C1C P1C 107.87(14) . . ?
C4C C1C P1C 111.18(13) . . ?
O1C C2C C1C 108.19(15) . . ?
O2C C4C C5C 111.20(16) . . ?
O2C C4C C1C 106.24(15) . . ?
C5C C4C C1C 114.39(15) . . ?
C6C C5C C10C 119.12(19) . . ?
C6C C5C C4C 120.20(19) . . ?
C10C C5C C4C 120.68(18) . . ?
C7C C6C C5C 120.1(2) . . ?
C8C C7C C6C 120.5(2) . . ?
C9C C8C C7C 119.6(2) . . ?
C8C C9C C10C 120.4(2) . . ?
C9C C10C C5C 120.3(2) . . ?
C12C C11C C16C 118.81(19) . . ?
C12C C11C P1C 123.25(15) . . ?
C16C C11C P1C 117.80(16) . . ?
C11C C12C C13C 120.2(2) . . ?
C14C C13C C12C 120.3(2) . . ?
C15C C14C C13C 119.6(2) . . ?
C14C C15C C16C 120.4(2) . . ?
C15C C16C C11C 120.5(2) . . ?
C22C C17C C18C 119.1(2) . . ?
C22C C17C P1C 119.51(17) . . ?
C18C C17C P1C 121.44(16) . . ?
C19C C18C C17C 119.7(2) . . ?
C20C C19C C18C 120.0(2) . . ?
C21C C20C C19C 120.3(2) . . ?
C20C C21C C22C 120.1(2) . . ?
C21C C22C C17C 120.8(2) . . ?
C11D P1D C17D 106.52(9) . . ?
C11D P1D C1D 107.83(9) . . ?
C17D P1D C1D 104.13(9) . . ?
C11D P1D B1D 113.55(10) . . ?
C17D P1D B1D 112.15(10) . . ?
C1D P1D B1D 112.06(10) . . ?
C2D O1D C3D 112.83(16) . . ?
C2D C1D C4D 116.63(15) . . ?
C2D C1D P1D 108.89(13) . . ?
C4D C1D P1D 111.38(13) . . ?
O1D C2D C1D 106.82(15) . . ?
O2D C4D C5D 111.40(16) . . ?
O2D C4D C1D 106.05(15) . . ?
C5D C4D C1D 112.97(16) . . ?
C6D C5D C10D 117.5(2) . . ?
C6D C5D C4D 120.31(19) . . ?
C10D C5D C4D 122.17(19) . . ?
C7D C6D C5D 121.9(2) . . ?
C8D C7D C6D 119.9(3) . . ?
C9D C8D C7D 119.2(2) . . ?
C8D C9D C10D 121.0(3) . . ?
C9D C10D C5D 120.5(2) . . ?
C16D C11D C12D 118.94(18) . . ?
C16D C11D P1D 118.81(16) . . ?
C12D C11D P1D 122.09(15) . . ?
C13D C12D C11D 119.96(19) . . ?
C14D C13D C12D 120.3(2) . . ?
C15D C14D C13D 120.0(2) . . ?
C14D C15D C16D 120.0(2) . . ?
C11D C16D C15D 120.8(2) . . ?
C18D C17D C22D 118.56(18) . . ?
C18D C17D P1D 118.61(14) . . ?
C22D C17D P1D 122.79(15) . . ?
C19D C18D C17D 120.84(18) . . ?
C20D C19D C18D 119.8(2) . . ?
C21D C20D C19D 119.9(2) . . ?
C20D C21D C22D 120.4(2) . . ?
C21D C22D C17D 120.5(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
C11A P1A C1A C2A 165.51(12) . . . . ?
C17A P1A C1A C2A 55.47(14) . . . . ?
B1A P1A C1A C2A -67.25(16) . . . . ?
C11A P1A C1A C4A -69.42(15) . . . . ?
C17A P1A C1A C4A -179.45(13) . . . . ?
B1A P1A C1A C4A 57.82(16) . . . . ?
C3A O2A C2A C1A -160.71(17) . . . . ?
C4A C1A C2A O2A 90.14(18) . . . . ?
P1A C1A C2A O2A -145.68(12) . . . . ?
C2A C1A C4A O1A -166.12(16) . . . . ?
P1A C1A C4A O1A 71.20(16) . . . . ?
C2A C1A C4A C5A -43.5(2) . . . . ?
P1A C1A C4A C5A -166.16(13) . . . . ?
O1A C4A C5A C10A 43.4(2) . . . . ?
C1A C4A C5A C10A -74.5(2) . . . . ?
O1A C4A C5A C6A -139.44(18) . . . . ?
C1A C4A C5A C6A 102.6(2) . . . . ?
C10A C5A C6A C7A 1.8(3) . . . . ?
C4A C5A C6A C7A -175.41(18) . . . . ?
C5A C6A C7A C8A -0.1(3) . . . . ?
C6A C7A C8A C9A -1.2(3) . . . . ?
C7A C8A C9A C10A 0.7(3) . . . . ?
C6A C5A C10A C9A -2.2(3) . . . . ?
C4A C5A C10A C9A 174.99(18) . . . . ?
C8A C9A C10A C5A 1.0(3) . . . . ?
C17A P1A C11A C12A 79.16(19) . . . . ?
C1A P1A C11A C12A -30.83(19) . . . . ?
B1A P1A C11A C12A -157.39(18) . . . . ?
C17A P1A C11A C16A -93.58(16) . . . . ?
C1A P1A C11A C16A 156.43(15) . . . . ?
B1A P1A C11A C16A 29.87(19) . . . . ?
C16A C11A C12A C13A 0.1(3) . . . . ?
P1A C11A C12A C13A -172.45(16) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
C12A C13A C14A C15A -0.1(3) . . . . ?
C13A C14A C15A C16A 0.1(3) . . . . ?
C14A C15A C16A C11A -0.1(3) . . . . ?
C12A C11A C16A C15A -0.1(3) . . . . ?
P1A C11A C16A C15A 172.99(17) . . . . ?
C11A P1A C17A C18A 108.84(18) . . . . ?
C1A P1A C17A C18A -134.42(18) . . . . ?
B1A P1A C17A C18A -13.6(2) . . . . ?
C11A P1A C17A C22A -72.08(18) . . . . ?
C1A P1A C17A C22A 44.66(19) . . . . ?
B1A P1A C17A C22A 165.49(17) . . . . ?
C22A C17A C18A C19A -0.2(3) . . . . ?
P1A C17A C18A C19A 178.91(18) . . . . ?
C17A C18A C19A C20A -0.9(4) . . . . ?
C18A C19A C20A C21A 1.2(4) . . . . ?
C19A C20A C21A C22A -0.3(4) . . . . ?
C20A C21A C22A C17A -0.8(3) . . . . ?
C18A C17A C22A C21A 1.0(3) . . . . ?
P1A C17A C22A C21A -178.07(17) . . . . ?
C11C P1C C1C C2C 172.56(12) . . . . ?
C17C P1C C1C C2C 60.36(14) . . . . ?
B1C P1C C1C C2C -62.41(16) . . . . ?
C11C P1C C1C C4C -59.77(15) . . . . ?
C17C P1C C1C C4C -171.97(13) . . . . ?
B1C P1C C1C C4C 65.26(17) . . . . ?
C3C O1C C2C C1C -157.65(16) . . . . ?
C4C C1C C2C O1C 77.1(2) . . . . ?
P1C C1C C2C O1C -157.81(12) . . . . ?
C2C C1C C4C O2C -126.41(17) . . . . ?
P1C C1C C4C O2C 110.22(14) . . . . ?
C2C C1C C4C C5C -3.3(2) . . . . ?
P1C C1C C4C C5C -126.71(16) . . . . ?
O2C C4C C5C C6C -149.02(18) . . . . ?
C1C C4C C5C C6C 90.6(2) . . . . ?
O2C C4C C5C C10C 31.1(2) . . . . ?
C1C C4C C5C C10C -89.3(2) . . . . ?
C10C C5C C6C C7C 1.3(3) . . . . ?
C4C C5C C6C C7C -178.64(19) . . . . ?
C5C C6C C7C C8C -1.0(3) . . . . ?
C6C C7C C8C C9C 0.3(3) . . . . ?
C7C C8C C9C C10C 0.1(3) . . . . ?
C8C C9C C10C C5C 0.2(3) . . . . ?
C6C C5C C10C C9C -0.9(3) . . . . ?
C4C C5C C10C C9C 179.00(19) . . . . ?
C17C P1C C11C C12C 87.4(2) . . . . ?
C1C P1C C11C C12C -25.3(2) . . . . ?
B1C P1C C11C C12C -149.99(19) . . . . ?
C17C P1C C11C C16C -88.32(17) . . . . ?
C1C P1C C11C C16C 159.02(16) . . . . ?
B1C P1C C11C C16C 34.3(2) . . . . ?
C16C C11C C12C C13C 0.2(3) . . . . ?
P1C C11C C12C C13C -175.50(19) . . . . ?
C11C C12C C13C C14C 0.4(4) . . . . ?
C12C C13C C14C C15C -0.7(4) . . . . ?
C13C C14C C15C C16C 0.3(4) . . . . ?
C14C C15C C16C C11C 0.4(4) . . . . ?
C12C C11C C16C C15C -0.6(3) . . . . ?
P1C C11C C16C C15C 175.33(18) . . . . ?
C11C P1C C17C C22C 110.81(17) . . . . ?
C1C P1C C17C C22C -134.49(17) . . . . ?
B1C P1C C17C C22C -11.9(2) . . . . ?
C11C P1C C17C C18C -68.68(18) . . . . ?
C1C P1C C17C C18C 46.02(18) . . . . ?
B1C P1C C17C C18C 168.58(17) . . . . ?
C22C C17C C18C C19C 1.1(3) . . . . ?
P1C C17C C18C C19C -179.41(15) . . . . ?
C17C C18C C19C C20C -0.6(3) . . . . ?
C18C C19C C20C C21C -0.9(3) . . . . ?
C19C C20C C21C C22C 2.0(3) . . . . ?
C20C C21C C22C C17C -1.5(3) . . . . ?
C18C C17C C22C C21C -0.1(3) . . . . ?
P1C C17C C22C C21C -179.57(17) . . . . ?
C11D P1D C1D C2D 169.97(13) . . . . ?
C17D P1D C1D C2D 57.08(14) . . . . ?
B1D P1D C1D C2D -64.35(16) . . . . ?
C11D P1D C1D C4D -60.05(15) . . . . ?
C17D P1D C1D C4D -172.93(13) . . . . ?
B1D P1D C1D C4D 65.64(16) . . . . ?
C3D O1D C2D C1D -172.59(17) . . . . ?
C4D C1D C2D O1D 88.44(19) . . . . ?
P1D C1D C2D O1D -144.51(13) . . . . ?
C2D C1D C4D O2D -136.51(17) . . . . ?
P1D C1D C4D O2D 97.68(15) . . . . ?
C2D C1D C4D C5D -14.2(2) . . . . ?
P1D C1D C4D C5D -140.02(15) . . . . ?
O2D C4D C5D C6D -144.11(19) . . . . ?
C1D C4D C5D C6D 96.6(2) . . . . ?
O2D C4D C5D C10D 38.6(3) . . . . ?
C1D C4D C5D C10D -80.6(2) . . . . ?
C10D C5D C6D C7D 1.4(3) . . . . ?
C4D C5D C6D C7D -176.0(2) . . . . ?
C5D C6D C7D C8D -1.7(4) . . . . ?
C6D C7D C8D C9D 1.3(4) . . . . ?
C7D C8D C9D C10D -0.7(4) . . . . ?
C8D C9D C10D C5D 0.5(4) . . . . ?
C6D C5D C10D C9D -0.9(3) . . . . ?
C4D C5D C10D C9D 176.5(2) . . . . ?
C17D P1D C11D C16D -108.69(17) . . . . ?
C1D P1D C11D C16D 140.04(16) . . . . ?
B1D P1D C11D C16D 15.2(2) . . . . ?
C17D P1D C11D C12D 66.54(18) . . . . ?
C1D P1D C11D C12D -44.73(19) . . . . ?
B1D P1D C11D C12D -169.53(17) . . . . ?
C16D C11D C12D C13D 1.0(3) . . . . ?
P1D C11D C12D C13D -174.19(17) . . . . ?
C11D C12D C13D C14D -0.1(3) . . . . ?
C12D C13D C14D C15D -1.4(4) . . . . ?
C13D C14D C15D C16D 2.0(4) . . . . ?
C12D C11D C16D C15D -0.5(3) . . . . ?
P1D C11D C16D C15D 174.91(18) . . . . ?
C14D C15D C16D C11D -1.0(4) . . . . ?
C11D P1D C17D C18D 105.40(17) . . . . ?
C1D P1D C17D C18D -140.78(16) . . . . ?
B1D P1D C17D C18D -19.40(19) . . . . ?
C11D P1D C17D C22D -76.82(18) . . . . ?
C1D P1D C17D C22D 37.00(18) . . . . ?
B1D P1D C17D C22D 158.38(16) . . . . ?
C22D C17D C18D C19D -0.3(3) . . . . ?
P1D C17D C18D C19D 177.58(16) . . . . ?
C17D C18D C19D C20D -1.1(3) . . . . ?
C18D C19D C20D C21D 1.7(3) . . . . ?
C19D C20D C21D C22D -0.9(3) . . . . ?
C20D C21D C22D C17D -0.6(3) . . . . ?
C18D C17D C22D C21D 1.1(3) . . . . ?
P1D C17D C22D C21D -176.63(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 931321'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_08_pe675f125_0m
#TrackingRef '18900_web_deposit_cif_file_7_JordiBenet-Buchholz_1364379565.08 PE675f125_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 B2 O2 P2'
_chemical_formula_weight         708.51

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'
B B 0.0013 0.0007 '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   P2(1)

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

_cell_length_a                   10.2789(7)
_cell_length_b                   12.6688(7)
_cell_length_c                   16.3394(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.241(3)
_cell_angle_gamma                90.00
_cell_volume                     2086.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.21

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            15818
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         30.51
_reflns_number_total             10592
_reflns_number_gt                8724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.8208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_number_reflns         10592
_refine_ls_number_parameters     459
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
B1A B 0.8047(3) 0.8501(2) 0.45827(16) 0.0198(6) Uani 1 1 d . . .
H1A2 H 0.7509 0.8162 0.4942 0.030 Uiso 1 1 calc R . .
H1A3 H 0.7745 0.9229 0.4467 0.030 Uiso 1 1 calc R . .
H1A4 H 0.8980 0.8502 0.4865 0.030 Uiso 1 1 calc R . .
C1A C 0.8212(3) 0.62929(18) 0.35744(13) 0.0151(5) Uani 1 1 d . . .
H1A H 0.8342 0.6105 0.3001 0.018 Uiso 1 1 calc R . .
C2A C 0.9504(3) 0.5958(2) 0.41739(14) 0.0198(5) Uani 1 1 d . . .
C3A C 0.9303(3) 0.5954(2) 0.50809(14) 0.0222(5) Uani 1 1 d . . .
H3A1 H 1.0115 0.5676 0.5444 0.027 Uiso 1 1 calc R . .
H3A2 H 0.9177 0.6689 0.5255 0.027 Uiso 1 1 calc R . .
C4A C 0.8121(3) 0.5294(2) 0.52122(14) 0.0239(6) Uani 1 1 d . . .
H4A1 H 0.8018 0.5358 0.5800 0.029 Uiso 1 1 calc R . .
H4A2 H 0.8288 0.4543 0.5103 0.029 Uiso 1 1 calc R . .
C5A C 0.6841(3) 0.56464(19) 0.46379(14) 0.0189(5) Uani 1 1 d . . .
H5A H 0.6690 0.6400 0.4775 0.023 Uiso 1 1 calc R . .
C6A C 0.7035(3) 0.56160(19) 0.37282(14) 0.0172(5) Uani 1 1 d . . .
H6A1 H 0.6213 0.5869 0.3360 0.021 Uiso 1 1 calc R . .
H6A2 H 0.7180 0.4876 0.3574 0.021 Uiso 1 1 calc R . .
C7A C 1.0720(3) 0.6604(2) 0.40933(16) 0.0250(6) Uani 1 1 d . . .
H7A1 H 1.0816 0.6616 0.3508 0.037 Uiso 1 1 calc R . .
H7A2 H 1.1511 0.6286 0.4436 0.037 Uiso 1 1 calc R . .
H7A3 H 1.0615 0.7328 0.4283 0.037 Uiso 1 1 calc R . .
C8A C 0.5620(3) 0.5015(2) 0.47819(16) 0.0234(6) Uani 1 1 d . . .
H8A H 0.5654 0.5000 0.5398 0.028 Uiso 1 1 calc R . .
C9A C 0.4329(3) 0.5560(3) 0.4387(2) 0.0352(7) Uani 1 1 d . . .
H9A1 H 0.3579 0.5180 0.4538 0.053 Uiso 1 1 calc R . .
H9A2 H 0.4239 0.5563 0.3779 0.053 Uiso 1 1 calc R . .
H9A3 H 0.4338 0.6288 0.4590 0.053 Uiso 1 1 calc R . .
C10A C 0.5619(3) 0.3863(2) 0.44912(17) 0.0284(6) Uani 1 1 d . . .
H10A H 0.5563 0.3843 0.3886 0.043 Uiso 1 1 calc R . .
H10B H 0.4855 0.3493 0.4633 0.043 Uiso 1 1 calc R . .
H10C H 0.6439 0.3517 0.4770 0.043 Uiso 1 1 calc R . .
C11A C 0.6189(2) 0.7821(2) 0.29503(13) 0.0164(4) Uani 1 1 d . . .
C12A C 0.5893(3) 0.74902(19) 0.21188(14) 0.0216(5) Uani 1 1 d . . .
H12A H 0.6580 0.7230 0.1860 0.026 Uiso 1 1 calc R . .
C13A C 0.4610(3) 0.7538(2) 0.16719(16) 0.0269(6) Uani 1 1 d . . .
H13A H 0.4419 0.7318 0.1105 0.032 Uiso 1 1 calc R . .
C14A C 0.3598(3) 0.7907(3) 0.20470(17) 0.0320(7) Uani 1 1 d . . .
H14A H 0.2714 0.7930 0.1738 0.038 Uiso 1 1 calc R . .
C15A C 0.3873(3) 0.8241(3) 0.28705(17) 0.0307(6) Uani 1 1 d . . .
H15A H 0.3180 0.8499 0.3125 0.037 Uiso 1 1 calc R . .
C16A C 0.5165(3) 0.8197(2) 0.33208(15) 0.0236(5) Uani 1 1 d . . .
H16A H 0.5353 0.8424 0.3886 0.028 Uiso 1 1 calc R . .
C17A C 0.8882(2) 0.83194(19) 0.28746(13) 0.0154(5) Uani 1 1 d . . .
C18A C 0.9246(2) 0.7782(2) 0.22033(13) 0.0197(5) Uani 1 1 d . . .
H18A H 0.8990 0.7066 0.2096 0.024 Uiso 1 1 calc R . .
C19A C 0.9982(3) 0.8296(2) 0.16948(14) 0.0231(5) Uani 1 1 d . . .
H19A H 1.0215 0.7932 0.1236 0.028 Uiso 1 1 calc R . .
C20A C 1.0380(3) 0.9334(2) 0.18500(15) 0.0228(5) Uani 1 1 d . . .
H20A H 1.0889 0.9679 0.1502 0.027 Uiso 1 1 calc R . .
C21A C 1.0028(3) 0.9870(2) 0.25190(16) 0.0236(6) Uani 1 1 d . . .
H21A H 1.0306 1.0579 0.2632 0.028 Uiso 1 1 calc R . .
C22A C 0.9272(3) 0.93701(19) 0.30214(14) 0.0191(5) Uani 1 1 d . . .
H22A H 0.9018 0.9745 0.3469 0.023 Uiso 1 1 calc R . .
O1A O 0.9712(2) 0.48911(14) 0.39087(11) 0.0255(4) Uani 1 1 d . . .
H1AO H 1.0073 0.4657 0.4372 0.038 Uiso 1 1 d R . .
P1A P 0.78639(6) 0.77327(5) 0.35492(3) 0.01380(12) Uani 1 1 d . . .
B1B B 0.8296(3) 0.2016(2) 0.03457(16) 0.0213(6) Uani 1 1 d . . .
H1B1 H 0.8559 0.1275 0.0439 0.032 Uiso 1 1 calc R . .
H1B2 H 0.8850 0.2353 -0.0004 0.032 Uiso 1 1 calc R . .
H1B3 H 0.7363 0.2052 0.0065 0.032 Uiso 1 1 calc R . .
C1B C 0.7905(3) 0.41150(18) 0.14714(13) 0.0157(5) Uani 1 1 d . . .
H1B H 0.8417 0.4418 0.2003 0.019 Uiso 1 1 calc R . .
C2B C 0.8156(3) 0.48569(19) 0.07578(14) 0.0177(5) Uani 1 1 d . . .
C3B C 0.7166(3) 0.46485(19) -0.00546(14) 0.0180(5) Uani 1 1 d . . .
H3B1 H 0.7368 0.3954 -0.0279 0.022 Uiso 1 1 calc R . .
H3B2 H 0.7286 0.5193 -0.0468 0.022 Uiso 1 1 calc R . .
C4B C 0.5713(3) 0.4655(2) 0.00450(14) 0.0209(5) Uani 1 1 d . . .
H4B1 H 0.5133 0.4465 -0.0493 0.025 Uiso 1 1 calc R . .
H4B2 H 0.5467 0.5372 0.0200 0.025 Uiso 1 1 calc R . .
C5B C 0.5500(3) 0.3866(2) 0.07199(14) 0.0188(5) Uani 1 1 d . . .
H5B H 0.5790 0.3159 0.0549 0.023 Uiso 1 1 calc R . .
C6B C 0.6436(3) 0.41581(19) 0.15401(14) 0.0168(5) Uani 1 1 d . . .
H6B1 H 0.6285 0.3667 0.1984 0.020 Uiso 1 1 calc R . .
H6B2 H 0.6221 0.4880 0.1706 0.020 Uiso 1 1 calc R . .
C7B C 0.9581(3) 0.4833(2) 0.06340(16) 0.0233(5) Uani 1 1 d . . .
H7B1 H 1.0180 0.4973 0.1167 0.035 Uiso 1 1 calc R . .
H7B2 H 0.9706 0.5373 0.0227 0.035 Uiso 1 1 calc R . .
H7B3 H 0.9778 0.4136 0.0428 0.035 Uiso 1 1 calc R . .
C8B C 0.4063(3) 0.3740(2) 0.08395(15) 0.0226(5) Uani 1 1 d . . .
H8B H 0.4076 0.3185 0.1276 0.027 Uiso 1 1 calc R . .
C9B C 0.3468(3) 0.4727(2) 0.1159(2) 0.0330(7) Uani 1 1 d . . .
H9B1 H 0.3409 0.5290 0.0742 0.050 Uiso 1 1 calc R . .
H9B2 H 0.4035 0.4958 0.1681 0.050 Uiso 1 1 calc R . .
H9B3 H 0.2580 0.4565 0.1258 0.050 Uiso 1 1 calc R . .
C10B C 0.3154(3) 0.3331(3) 0.00498(19) 0.0375(7) Uani 1 1 d . . .
H10D H 0.3053 0.3875 -0.0385 0.056 Uiso 1 1 calc R . .
H10E H 0.2283 0.3160 0.0174 0.056 Uiso 1 1 calc R . .
H10F H 0.3543 0.2695 -0.0146 0.056 Uiso 1 1 calc R . .
C11B C 1.0266(2) 0.2736(2) 0.19069(12) 0.0167(4) Uani 1 1 d . . .
C12B C 1.0775(3) 0.3338(2) 0.26173(15) 0.0228(5) Uani 1 1 d . . .
H12B H 1.0218 0.3826 0.2827 0.027 Uiso 1 1 calc R . .
C13B C 1.2091(3) 0.3224(2) 0.30158(15) 0.0277(6) Uani 1 1 d . . .
H13B H 1.2427 0.3633 0.3498 0.033 Uiso 1 1 calc R . .
C14B C 1.2915(3) 0.2524(2) 0.27181(17) 0.0275(6) Uani 1 1 d . . .
H14B H 1.3810 0.2445 0.2999 0.033 Uiso 1 1 calc R . .
C15B C 1.2434(3) 0.1933(2) 0.20054(16) 0.0241(6) Uani 1 1 d . . .
H15B H 1.3000 0.1452 0.1798 0.029 Uiso 1 1 calc R . .
C16B C 1.1126(3) 0.20478(19) 0.16000(15) 0.0187(5) Uani 1 1 d . . .
H16B H 1.0807 0.1654 0.1107 0.022 Uiso 1 1 calc R . .
C17B C 0.7675(3) 0.20081(19) 0.21101(14) 0.0177(5) Uani 1 1 d . . .
C18B C 0.6763(3) 0.1239(2) 0.17839(16) 0.0220(5) Uani 1 1 d . . .
H18B H 0.6618 0.1077 0.1205 0.026 Uiso 1 1 calc R . .
C19B C 0.6055(3) 0.0699(2) 0.23014(17) 0.0258(6) Uani 1 1 d . . .
H19B H 0.5436 0.0169 0.2075 0.031 Uiso 1 1 calc R . .
C20B C 0.6254(3) 0.0937(2) 0.31434(17) 0.0277(6) Uani 1 1 d . . .
H20B H 0.5763 0.0576 0.3493 0.033 Uiso 1 1 calc R . .
C21B C 0.7171(3) 0.1703(2) 0.34758(15) 0.0256(6) Uani 1 1 d . . .
H21B H 0.7315 0.1859 0.4055 0.031 Uiso 1 1 calc R . .
C22B C 0.7883(3) 0.2245(2) 0.29654(14) 0.0216(5) Uani 1 1 d . . .
H22B H 0.8506 0.2771 0.3195 0.026 Uiso 1 1 calc R . .
O1B O 0.79005(19) 0.58927(13) 0.10700(10) 0.0223(4) Uani 1 1 d . . .
H1BO H 0.7955 0.6429 0.0722 0.033 Uiso 1 1 d R . .
P1B P 0.85234(6) 0.27391(5) 0.14052(3) 0.01455(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1A P1A 1.926(3) . ?
C1A C6A 1.543(3) . ?
C1A C2A 1.548(3) . ?
C1A P1A 1.858(2) . ?
C2A O1A 1.449(3) . ?
C2A C7A 1.521(4) . ?
C2A C3A 1.536(3) . ?
C3A C4A 1.524(4) . ?
C4A C5A 1.526(4) . ?
C5A C6A 1.538(3) . ?
C5A C8A 1.545(4) . ?
C8A C9A 1.523(4) . ?
C8A C10A 1.534(4) . ?
C11A C16A 1.397(3) . ?
C11A C12A 1.398(3) . ?
C11A P1A 1.810(2) . ?
C12A C13A 1.379(4) . ?
C13A C14A 1.388(4) . ?
C14A C15A 1.386(4) . ?
C15A C16A 1.388(4) . ?
C17A C22A 1.397(3) . ?
C17A C18A 1.403(3) . ?
C17A P1A 1.820(2) . ?
C18A C19A 1.390(3) . ?
C19A C20A 1.386(4) . ?
C20A C21A 1.393(4) . ?
C21A C22A 1.388(3) . ?
B1B P1B 1.932(3) . ?
C1B C6B 1.537(4) . ?
C1B C2B 1.558(3) . ?
C1B P1B 1.866(2) . ?
C2B O1B 1.450(3) . ?
C2B C7B 1.518(4) . ?
C2B C3B 1.530(3) . ?
C3B C4B 1.534(4) . ?
C4B C5B 1.535(3) . ?
C5B C6B 1.535(3) . ?
C5B C8B 1.536(4) . ?
C8B C9B 1.527(4) . ?
C8B C10B 1.529(4) . ?
C11B C16B 1.402(3) . ?
C11B C12B 1.402(3) . ?
C11B P1B 1.818(2) . ?
C12B C13B 1.390(4) . ?
C13B C14B 1.378(4) . ?
C14B C15B 1.392(4) . ?
C15B C16B 1.385(4) . ?
C17B C18B 1.385(4) . ?
C17B C22B 1.404(3) . ?
C17B P1B 1.827(2) . ?
C18B C19B 1.397(4) . ?
C19B C20B 1.384(4) . ?
C20B C21B 1.388(4) . ?
C21B C22B 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 110.37(19) . . ?
C6A C1A P1A 113.32(17) . . ?
C2A C1A P1A 114.87(16) . . ?
O1A C2A C7A 107.7(2) . . ?
O1A C2A C3A 109.9(2) . . ?
C7A C2A C3A 110.7(2) . . ?
O1A C2A C1A 103.01(19) . . ?
C7A C2A C1A 114.6(2) . . ?
C3A C2A C1A 110.6(2) . . ?
C4A C3A C2A 113.5(2) . . ?
C3A C4A C5A 111.6(2) . . ?
C4A C5A C6A 109.2(2) . . ?
C4A C5A C8A 112.6(2) . . ?
C6A C5A C8A 113.3(2) . . ?
C5A C6A C1A 113.4(2) . . ?
C9A C8A C10A 110.6(3) . . ?
C9A C8A C5A 111.5(2) . . ?
C10A C8A C5A 113.4(2) . . ?
C16A C11A C12A 118.9(2) . . ?
C16A C11A P1A 120.32(17) . . ?
C12A C11A P1A 120.72(19) . . ?
C13A C12A C11A 120.4(2) . . ?
C12A C13A C14A 120.2(2) . . ?
C15A C14A C13A 120.2(3) . . ?
C14A C15A C16A 119.7(3) . . ?
C15A C16A C11A 120.5(2) . . ?
C22A C17A C18A 119.0(2) . . ?
C22A C17A P1A 117.70(17) . . ?
C18A C17A P1A 123.22(19) . . ?
C19A C18A C17A 119.9(2) . . ?
C20A C19A C18A 120.7(2) . . ?
C19A C20A C21A 119.6(2) . . ?
C22A C21A C20A 120.2(2) . . ?
C21A C22A C17A 120.5(2) . . ?
C11A P1A C17A 104.22(10) . . ?
C11A P1A C1A 103.39(11) . . ?
C17A P1A C1A 106.48(11) . . ?
C11A P1A B1A 111.28(12) . . ?
C17A P1A B1A 110.81(12) . . ?
C1A P1A B1A 119.40(11) . . ?
C6B C1B C2B 110.0(2) . . ?
C6B C1B P1B 112.84(16) . . ?
C2B C1B P1B 114.35(15) . . ?
O1B C2B C7B 108.1(2) . . ?
O1B C2B C3B 109.0(2) . . ?
C7B C2B C3B 112.14(19) . . ?
O1B C2B C1B 102.42(17) . . ?
C7B C2B C1B 113.1(2) . . ?
C3B C2B C1B 111.5(2) . . ?
C2B C3B C4B 113.82(19) . . ?
C3B C4B C5B 110.5(2) . . ?
C6B C5B C4B 108.5(2) . . ?
C6B C5B C8B 111.60(19) . . ?
C4B C5B C8B 115.7(2) . . ?
C5B C6B C1B 112.63(19) . . ?
C9B C8B C10B 110.3(3) . . ?
C9B C8B C5B 114.7(2) . . ?
C10B C8B C5B 111.9(2) . . ?
C16B C11B C12B 118.3(2) . . ?
C16B C11B P1B 118.32(18) . . ?
C12B C11B P1B 123.22(19) . . ?
C13B C12B C11B 120.2(2) . . ?
C14B C13B C12B 120.7(2) . . ?
C13B C14B C15B 119.9(3) . . ?
C16B C15B C14B 119.8(2) . . ?
C15B C16B C11B 121.0(2) . . ?
C18B C17B C22B 119.6(2) . . ?
C18B C17B P1B 119.00(17) . . ?
C22B C17B P1B 121.4(2) . . ?
C17B C18B C19B 120.3(2) . . ?
C20B C19B C18B 120.1(3) . . ?
C19B C20B C21B 119.9(2) . . ?
C20B C21B C22B 120.4(2) . . ?
C21B C22B C17B 119.7(3) . . ?
C11B P1B C17B 105.30(11) . . ?
C11B P1B C1B 107.02(12) . . ?
C17B P1B C1B 103.13(11) . . ?
C11B P1B B1B 109.84(12) . . ?
C17B P1B B1B 109.58(12) . . ?
C1B P1B B1B 120.80(12) . . ?

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
C6A C1A C2A O1A 65.3(2) . . . . ?
P1A C1A C2A O1A -165.12(15) . . . . ?
C6A C1A C2A C7A -178.0(2) . . . . ?
P1A C1A C2A C7A -48.4(2) . . . . ?
C6A C1A C2A C3A -52.1(3) . . . . ?
P1A C1A C2A C3A 77.5(2) . . . . ?
O1A C2A C3A C4A -59.5(3) . . . . ?
C7A C2A C3A C4A -178.4(2) . . . . ?
C1A C2A C3A C4A 53.5(3) . . . . ?
C2A C3A C4A C5A -55.8(3) . . . . ?
C3A C4A C5A C6A 55.3(3) . . . . ?
C3A C4A C5A C8A -178.0(2) . . . . ?
C4A C5A C6A C1A -56.6(3) . . . . ?
C8A C5A C6A C1A 177.0(2) . . . . ?
C2A C1A C6A C5A 55.6(3) . . . . ?
P1A C1A C6A C5A -74.8(2) . . . . ?
C4A C5A C8A C9A 164.4(2) . . . . ?
C6A C5A C8A C9A -71.1(3) . . . . ?
C4A C5A C8A C10A -69.9(3) . . . . ?
C6A C5A C8A C10A 54.6(3) . . . . ?
C16A C11A C12A C13A 0.3(4) . . . . ?
P1A C11A C12A C13A 178.6(2) . . . . ?
C11A C12A C13A C14A -0.6(4) . . . . ?
C12A C13A C14A C15A 0.8(4) . . . . ?
C13A C14A C15A C16A -0.5(5) . . . . ?
C14A C15A C16A C11A 0.2(4) . . . . ?
C12A C11A C16A C15A 0.0(4) . . . . ?
P1A C11A C16A C15A -178.3(2) . . . . ?
C22A C17A C18A C19A -0.2(4) . . . . ?
P1A C17A C18A C19A 177.44(19) . . . . ?
C17A C18A C19A C20A 0.9(4) . . . . ?
C18A C19A C20A C21A -0.5(4) . . . . ?
C19A C20A C21A C22A -0.7(4) . . . . ?
C20A C21A C22A C17A 1.5(4) . . . . ?
C18A C17A C22A C21A -1.0(4) . . . . ?
P1A C17A C22A C21A -178.8(2) . . . . ?
C16A C11A P1A C17A -133.0(2) . . . . ?
C12A C11A P1A C17A 48.7(2) . . . . ?
C16A C11A P1A C1A 115.8(2) . . . . ?
C12A C11A P1A C1A -62.4(2) . . . . ?
C16A C11A P1A B1A -13.5(2) . . . . ?
C12A C11A P1A B1A 168.2(2) . . . . ?
C22A C17A P1A C11A 98.7(2) . . . . ?
C18A C17A P1A C11A -78.9(2) . . . . ?
C22A C17A P1A C1A -152.3(2) . . . . ?
C18A C17A P1A C1A 30.0(2) . . . . ?
C22A C17A P1A B1A -21.0(2) . . . . ?
C18A C17A P1A B1A 161.3(2) . . . . ?
C6A C1A P1A C11A -42.15(17) . . . . ?
C2A C1A P1A C11A -170.30(16) . . . . ?
C6A C1A P1A C17A -151.64(16) . . . . ?
C2A C1A P1A C17A 80.21(18) . . . . ?
C6A C1A P1A B1A 82.1(2) . . . . ?
C2A C1A P1A B1A -46.1(2) . . . . ?
C6B C1B C2B O1B 65.6(2) . . . . ?
P1B C1B C2B O1B -166.23(16) . . . . ?
C6B C1B C2B C7B -178.3(2) . . . . ?
P1B C1B C2B C7B -50.1(2) . . . . ?
C6B C1B C2B C3B -50.8(2) . . . . ?
P1B C1B C2B C3B 77.3(2) . . . . ?
O1B C2B C3B C4B -60.9(3) . . . . ?
C7B C2B C3B C4B 179.4(2) . . . . ?
C1B C2B C3B C4B 51.4(3) . . . . ?
C2B C3B C4B C5B -55.2(3) . . . . ?
C3B C4B C5B C6B 57.7(3) . . . . ?
C3B C4B C5B C8B -176.0(2) . . . . ?
C4B C5B C6B C1B -60.5(3) . . . . ?
C8B C5B C6B C1B 170.8(2) . . . . ?
C2B C1B C6B C5B 57.0(2) . . . . ?
P1B C1B C6B C5B -72.0(2) . . . . ?
C6B C5B C8B C9B 59.7(3) . . . . ?
C4B C5B C8B C9B -65.0(3) . . . . ?
C6B C5B C8B C10B -173.7(2) . . . . ?
C4B C5B C8B C10B 61.6(3) . . . . ?
C16B C11B C12B C13B -1.9(4) . . . . ?
P1B C11B C12B C13B 173.9(2) . . . . ?
C11B C12B C13B C14B 0.3(4) . . . . ?
C12B C13B C14B C15B 0.8(4) . . . . ?
C13B C14B C15B C16B -0.3(4) . . . . ?
C14B C15B C16B C11B -1.4(4) . . . . ?
C12B C11B C16B C15B 2.5(3) . . . . ?
P1B C11B C16B C15B -173.56(19) . . . . ?
C22B C17B C18B C19B -0.1(4) . . . . ?
P1B C17B C18B C19B -177.1(2) . . . . ?
C17B C18B C19B C20B 0.5(4) . . . . ?
C18B C19B C20B C21B -0.8(4) . . . . ?
C19B C20B C21B C22B 0.8(4) . . . . ?
C20B C21B C22B C17B -0.4(4) . . . . ?
C18B C17B C22B C21B 0.0(4) . . . . ?
P1B C17B C22B C21B 177.0(2) . . . . ?
C16B C11B P1B C17B 103.41(19) . . . . ?
C12B C11B P1B C17B -72.4(2) . . . . ?
C16B C11B P1B C1B -147.32(18) . . . . ?
C12B C11B P1B C1B 36.8(2) . . . . ?
C16B C11B P1B B1B -14.5(2) . . . . ?
C12B C11B P1B B1B 169.7(2) . . . . ?
C18B C17B P1B C11B -133.2(2) . . . . ?
C22B C17B P1B C11B 49.8(2) . . . . ?
C18B C17B P1B C1B 114.8(2) . . . . ?
C22B C17B P1B C1B -62.2(2) . . . . ?
C18B C17B P1B B1B -15.1(3) . . . . ?
C22B C17B P1B B1B 167.9(2) . . . . ?
C6B C1B P1B C11B -148.19(15) . . . . ?
C2B C1B P1B C11B 85.12(19) . . . . ?
C6B C1B P1B C17B -37.40(18) . . . . ?
C2B C1B P1B C17B -164.10(18) . . . . ?
C6B C1B P1B B1B 85.25(19) . . . . ?
C2B C1B P1B B1B -41.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 931323'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_10_mo_pe316f103c_0m
#TrackingRef '18902_web_deposit_cif_file_9_JordiBenet-Buchholz_1364379565.10 mo_PE316F103C_0mX.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 B O2 P'
_chemical_formula_weight         592.48

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'
B B 0.0013 0.0007 '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   P2(1)

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

_cell_length_a                   9.3160(15)
_cell_length_b                   14.835(3)
_cell_length_c                   12.0350(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.299(3)
_cell_angle_gamma                90.00
_cell_volume                     1625.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.34

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9102
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            10052
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.75
_reflns_number_total             6869
_reflns_number_gt                6204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXT-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.2455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         6869
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.31619(5) 0.88630(4) 0.65436(4) 0.01572(11) Uani 1 1 d . . .
O1 O 0.55482(13) 0.92902(10) 0.48547(12) 0.0218(3) Uani 1 1 d . . .
H1 H 0.5597 0.9837 0.4770 0.033 Uiso 1 1 calc R . .
O2 O 0.21128(13) 0.89784(10) 0.28115(10) 0.0181(3) Uani 1 1 d . . .
B1 B 0.4891(2) 0.90301(18) 0.77304(19) 0.0237(5) Uani 1 1 d . . .
H1B H 0.5726 0.8775 0.7496 0.036 Uiso 1 1 calc R . .
H1C H 0.4756 0.8736 0.8411 0.036 Uiso 1 1 calc R . .
H1D H 0.5052 0.9662 0.7875 0.036 Uiso 1 1 calc R . .
C1 C 0.29876(19) 0.93802(14) 0.51245(15) 0.0155(4) Uani 1 1 d . . .
H1A H 0.2012 0.9204 0.4697 0.019 Uiso 1 1 calc R . .
C2 C 0.40767(18) 0.89974(15) 0.44393(15) 0.0167(4) Uani 1 1 d . . .
H2 H 0.4060 0.8339 0.4495 0.020 Uiso 1 1 calc R . .
C3 C 0.36109(19) 0.92515(15) 0.31830(16) 0.0176(4) Uani 1 1 d . . .
H3A H 0.3703 0.9897 0.3087 0.021 Uiso 1 1 calc R . .
H3B H 0.4226 0.8946 0.2744 0.021 Uiso 1 1 calc R . .
C4 C 0.14838(19) 0.90538(14) 0.16040(15) 0.0168(4) Uani 1 1 d . . .
C5 C 0.1527(2) 0.93097(14) 0.69543(16) 0.0176(4) Uani 1 1 d . . .
C6 C 0.1682(2) 1.00532(16) 0.76761(17) 0.0228(4) Uani 1 1 d . . .
H6 H 0.2608 1.0300 0.7951 0.027 Uiso 1 1 calc R . .
C7 C 0.0451(2) 1.04303(16) 0.79885(18) 0.0267(5) Uani 1 1 d . . .
H7 H 0.0556 1.0930 0.8465 0.032 Uiso 1 1 calc R . .
C8 C -0.0925(2) 1.00581(16) 0.75874(17) 0.0261(5) Uani 1 1 d . . .
H8 H -0.1743 1.0304 0.7803 0.031 Uiso 1 1 calc R . .
C9 C -0.1085(2) 0.93207(16) 0.68659(18) 0.0265(5) Uani 1 1 d . . .
H9 H -0.2012 0.9073 0.6600 0.032 Uiso 1 1 calc R . .
C10 C 0.0126(2) 0.89495(17) 0.65382(16) 0.0223(4) Uani 1 1 d . . .
H10 H 0.0008 0.8461 0.6042 0.027 Uiso 1 1 calc R . .
C11 C 0.2845(2) 0.76647(14) 0.62359(17) 0.0179(4) Uani 1 1 d . . .
C12 C 0.3592(2) 0.70341(15) 0.70122(17) 0.0220(5) Uani 1 1 d . . .
H12 H 0.4271 0.7229 0.7650 0.026 Uiso 1 1 calc R . .
C13 C 0.3329(2) 0.61206(16) 0.68382(19) 0.0278(5) Uani 1 1 d . . .
H13 H 0.3824 0.5707 0.7364 0.033 Uiso 1 1 calc R . .
C14 C 0.2331(2) 0.58166(17) 0.5885(2) 0.0291(5) Uani 1 1 d . . .
H14 H 0.2141 0.5204 0.5780 0.035 Uiso 1 1 calc R . .
C15 C 0.1618(2) 0.64371(16) 0.50907(19) 0.0271(5) Uani 1 1 d . . .
H15 H 0.0967 0.6238 0.4441 0.032 Uiso 1 1 calc R . .
C16 C 0.1873(2) 0.73492(15) 0.52625(18) 0.0222(5) Uani 1 1 d . . .
H16 H 0.1393 0.7759 0.4725 0.027 Uiso 1 1 calc R . .
C17 C 0.2975(2) 1.03946(15) 0.51361(16) 0.0180(4) Uani 1 1 d . . .
C18 C 0.1857(2) 1.08501(16) 0.43906(17) 0.0242(5) Uani 1 1 d . . .
H18 H 0.1098 1.0522 0.3943 0.029 Uiso 1 1 calc R . .
C19 C 0.1854(3) 1.17758(17) 0.4304(2) 0.0314(5) Uani 1 1 d . . .
H19 H 0.1111 1.2064 0.3788 0.038 Uiso 1 1 calc R . .
C20 C 0.2962(3) 1.22817(17) 0.4988(2) 0.0340(6) Uani 1 1 d . . .
H20 H 0.2963 1.2907 0.4934 0.041 Uiso 1 1 calc R . .
C21 C 0.4053(3) 1.18427(17) 0.57415(19) 0.0316(5) Uani 1 1 d . . .
H21 H 0.4784 1.2177 0.6211 0.038 Uiso 1 1 calc R . .
C22 C 0.4083(2) 1.09130(16) 0.58143(17) 0.0237(5) Uani 1 1 d . . .
H22 H 0.4844 1.0629 0.6318 0.028 Uiso 1 1 calc R . .
C23 C 0.1941(2) 0.99556(15) 0.11620(16) 0.0182(4) Uani 1 1 d . . .
C24 C 0.3110(2) 1.00135(15) 0.06108(17) 0.0208(4) Uani 1 1 d . . .
H24 H 0.3550 0.9489 0.0423 0.025 Uiso 1 1 calc R . .
C25 C 0.3624(2) 1.08429(16) 0.03382(17) 0.0249(5) Uani 1 1 d . . .
H25 H 0.4407 1.0867 -0.0028 0.030 Uiso 1 1 calc R . .
C26 C 0.2991(2) 1.16345(16) 0.06026(19) 0.0290(5) Uani 1 1 d . . .
H26 H 0.3341 1.2190 0.0418 0.035 Uiso 1 1 calc R . .
C27 C 0.1817(2) 1.15858(16) 0.1152(2) 0.0290(5) Uani 1 1 d . . .
H27 H 0.1382 1.2113 0.1339 0.035 Uiso 1 1 calc R . .
C28 C 0.1300(2) 1.07603(16) 0.14181(17) 0.0241(5) Uani 1 1 d . . .
H28 H 0.0508 1.0738 0.1775 0.029 Uiso 1 1 calc R . .
C29 C 0.1932(2) 0.82352(15) 0.09728(17) 0.0177(4) Uani 1 1 d . . .
C30 C 0.2656(2) 0.74975(15) 0.15498(18) 0.0210(4) Uani 1 1 d . . .
H30 H 0.2914 0.7504 0.2340 0.025 Uiso 1 1 calc R . .
C31 C 0.2998(2) 0.67484(15) 0.09583(19) 0.0256(5) Uani 1 1 d . . .
H31 H 0.3496 0.6265 0.1356 0.031 Uiso 1 1 calc R . .
C32 C 0.2604(2) 0.67195(16) -0.02083(19) 0.0253(5) Uani 1 1 d . . .
H32 H 0.2834 0.6218 -0.0601 0.030 Uiso 1 1 calc R . .
C33 C 0.1858(2) 0.74451(15) -0.07988(18) 0.0231(5) Uani 1 1 d . . .
H33 H 0.1580 0.7427 -0.1588 0.028 Uiso 1 1 calc R . .
C34 C 0.1530(2) 0.81919(15) -0.02160(17) 0.0191(4) Uani 1 1 d . . .
H34 H 0.1034 0.8674 -0.0619 0.023 Uiso 1 1 calc R . .
C35 C -0.01821(19) 0.89614(15) 0.15225(15) 0.0178(4) Uani 1 1 d . . .
C36 C -0.0703(2) 0.84410(19) 0.23032(19) 0.0339(6) Uani 1 1 d . . .
H36 H -0.0042 0.8189 0.2913 0.041 Uiso 1 1 calc R . .
C37 C -0.2204(3) 0.8287(2) 0.2192(2) 0.0429(7) Uani 1 1 d . . .
H37 H -0.2536 0.7933 0.2724 0.052 Uiso 1 1 calc R . .
C38 C -0.3194(2) 0.86589(17) 0.12940(18) 0.0299(6) Uani 1 1 d . . .
H38 H -0.4196 0.8560 0.1220 0.036 Uiso 1 1 calc R . .
C39 C -0.2695(2) 0.91774(15) 0.05076(18) 0.0250(5) Uani 1 1 d . . .
H39 H -0.3360 0.9428 -0.0101 0.030 Uiso 1 1 calc R . .
C40 C -0.1201(2) 0.93278(15) 0.06199(17) 0.0208(4) Uani 1 1 d . . .
H40 H -0.0874 0.9679 0.0083 0.025 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 C5 1.823(2) . ?
P1 C11 1.827(2) . ?
P1 C1 1.8477(19) . ?
P1 B1 1.928(2) . ?
O1 C2 1.423(2) . ?
O2 C3 1.430(2) . ?
O2 C4 1.451(2) . ?
C1 C17 1.505(3) . ?
C1 C2 1.545(2) . ?
C2 C3 1.529(3) . ?
C4 C23 1.533(3) . ?
C4 C29 1.537(3) . ?
C4 C35 1.540(2) . ?
C5 C6 1.392(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.386(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.382(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.401(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.374(3) . ?
C21 C22 1.382(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.398(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.379(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.401(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.380(3) . ?
C35 C36 1.381(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.395(3) . ?
C37 C38 1.378(3) . ?
C38 C39 1.375(3) . ?
C39 C40 1.388(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
C5 P1 C11 107.48(9) . . ?
C5 P1 C1 100.70(8) . . ?
C11 P1 C1 103.78(9) . . ?
C5 P1 B1 111.53(10) . . ?
C11 P1 B1 110.40(10) . . ?
C1 P1 B1 121.77(10) . . ?
C3 O2 C4 116.76(13) . . ?
C17 C1 C2 112.33(16) . . ?
C17 C1 P1 113.95(13) . . ?
C2 C1 P1 113.72(13) . . ?
O1 C2 C3 108.75(15) . . ?
O1 C2 C1 113.14(15) . . ?
C3 C2 C1 110.90(15) . . ?
O2 C3 C2 106.96(14) . . ?
O2 C4 C23 109.39(15) . . ?
O2 C4 C29 109.86(15) . . ?
C23 C4 C29 113.15(16) . . ?
O2 C4 C35 104.09(13) . . ?
C23 C4 C35 113.97(16) . . ?
C29 C4 C35 105.94(15) . . ?
C6 C5 C10 119.38(19) . . ?
C6 C5 P1 118.36(15) . . ?
C10 C5 P1 122.22(16) . . ?
C5 C6 C7 120.2(2) . . ?
C8 C7 C6 119.9(2) . . ?
C9 C8 C7 120.12(19) . . ?
C8 C9 C10 120.4(2) . . ?
C9 C10 C5 120.0(2) . . ?
C12 C11 C16 118.5(2) . . ?
C12 C11 P1 118.66(16) . . ?
C16 C11 P1 122.86(16) . . ?
C13 C12 C11 120.4(2) . . ?
C12 C13 C14 120.6(2) . . ?
C13 C14 C15 119.4(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 C11 120.8(2) . . ?
C18 C17 C22 117.7(2) . . ?
C18 C17 C1 118.97(18) . . ?
C22 C17 C1 123.21(18) . . ?
C19 C18 C17 121.3(2) . . ?
C18 C19 C20 120.2(2) . . ?
C21 C20 C19 119.0(2) . . ?
C20 C21 C22 121.1(2) . . ?
C21 C22 C17 120.6(2) . . ?
C24 C23 C28 117.8(2) . . ?
C24 C23 C4 121.48(19) . . ?
C28 C23 C4 120.34(18) . . ?
C25 C24 C23 120.8(2) . . ?
C26 C25 C24 120.98(19) . . ?
C25 C26 C27 118.8(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C23 121.3(2) . . ?
C30 C29 C34 118.0(2) . . ?
C30 C29 C4 121.93(18) . . ?
C34 C29 C4 119.94(18) . . ?
C29 C30 C31 120.8(2) . . ?
C32 C31 C30 120.4(2) . . ?
C31 C32 C33 119.6(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C29 121.1(2) . . ?
C36 C35 C40 117.99(17) . . ?
C36 C35 C4 120.11(17) . . ?
C40 C35 C4 121.68(17) . . ?
C35 C36 C37 121.1(2) . . ?
C38 C37 C36 120.0(2) . . ?
C39 C38 C37 119.70(19) . . ?
C38 C39 C40 120.15(19) . . ?
C39 C40 C35 121.08(19) . . ?

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 P1 C1 C17 59.93(15) . . . . ?
C11 P1 C1 C17 171.09(13) . . . . ?
B1 P1 C1 C17 -63.88(17) . . . . ?
C5 P1 C1 C2 -169.60(14) . . . . ?
C11 P1 C1 C2 -58.43(15) . . . . ?
B1 P1 C1 C2 66.60(18) . . . . ?
C17 C1 C2 O1 58.2(2) . . . . ?
P1 C1 C2 O1 -73.12(19) . . . . ?
C17 C1 C2 C3 -64.4(2) . . . . ?
P1 C1 C2 C3 164.37(14) . . . . ?
C4 O2 C3 C2 -172.79(16) . . . . ?
O1 C2 C3 O2 -177.76(15) . . . . ?
C1 C2 C3 O2 -52.7(2) . . . . ?
C3 O2 C4 C23 -43.3(2) . . . . ?
C3 O2 C4 C29 81.5(2) . . . . ?
C3 O2 C4 C35 -165.47(16) . . . . ?
C11 P1 C5 C6 152.64(16) . . . . ?
C1 P1 C5 C6 -99.08(17) . . . . ?
B1 P1 C5 C6 31.50(19) . . . . ?
C11 P1 C5 C10 -29.57(19) . . . . ?
C1 P1 C5 C10 78.70(18) . . . . ?
B1 P1 C5 C10 -150.72(17) . . . . ?
C10 C5 C6 C7 0.5(3) . . . . ?
P1 C5 C6 C7 178.39(17) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 1.2(3) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
P1 C5 C10 C9 -179.21(16) . . . . ?
C5 P1 C11 C12 -106.92(16) . . . . ?
C1 P1 C11 C12 146.96(15) . . . . ?
B1 P1 C11 C12 14.93(18) . . . . ?
C5 P1 C11 C16 72.31(18) . . . . ?
C1 P1 C11 C16 -33.81(18) . . . . ?
B1 P1 C11 C16 -165.84(16) . . . . ?
C16 C11 C12 C13 -2.4(3) . . . . ?
P1 C11 C12 C13 176.82(15) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 2.2(3) . . . . ?
P1 C11 C16 C15 -177.02(16) . . . . ?
C2 C1 C17 C18 99.7(2) . . . . ?
P1 C1 C17 C18 -129.19(16) . . . . ?
C2 C1 C17 C22 -76.4(2) . . . . ?
P1 C1 C17 C22 54.7(2) . . . . ?
C22 C17 C18 C19 1.3(3) . . . . ?
C1 C17 C18 C19 -174.97(19) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 -1.5(4) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
C1 C17 C22 C21 176.35(19) . . . . ?
O2 C4 C23 C24 98.5(2) . . . . ?
C29 C4 C23 C24 -24.4(2) . . . . ?
C35 C4 C23 C24 -145.49(18) . . . . ?
O2 C4 C23 C28 -74.2(2) . . . . ?
C29 C4 C23 C28 163.01(17) . . . . ?
C35 C4 C23 C28 41.9(2) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C4 C23 C24 C25 -172.17(17) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 0.9(3) . . . . ?
C24 C23 C28 C27 -1.0(3) . . . . ?
C4 C23 C28 C27 171.90(19) . . . . ?
O2 C4 C29 C30 8.3(2) . . . . ?
C23 C4 C29 C30 130.91(19) . . . . ?
C35 C4 C29 C30 -103.5(2) . . . . ?
O2 C4 C29 C34 -175.82(16) . . . . ?
C23 C4 C29 C34 -53.2(2) . . . . ?
C35 C4 C29 C34 72.3(2) . . . . ?
C34 C29 C30 C31 1.5(3) . . . . ?
C4 C29 C30 C31 177.41(18) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C30 C29 C34 C33 -0.9(3) . . . . ?
C4 C29 C34 C33 -176.86(17) . . . . ?
O2 C4 C35 C36 -30.8(3) . . . . ?
C23 C4 C35 C36 -149.9(2) . . . . ?
C29 C4 C35 C36 85.1(2) . . . . ?
O2 C4 C35 C40 154.81(19) . . . . ?
C23 C4 C35 C40 35.7(3) . . . . ?
C29 C4 C35 C40 -89.3(2) . . . . ?
C40 C35 C36 C37 0.0(4) . . . . ?
C4 C35 C36 C37 -174.7(2) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C36 C35 C40 C39 0.1(3) . . . . ?
C4 C35 C40 C39 174.69(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.044


_database_code_depnum_ccdc_archive 'CCDC 931325'
