# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_inc2byc
_database_code_depnum_ccdc_archive 'CCDC 924176'
#TrackingRef 'Compound4.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H24 B9 P'
_chemical_formula_weight         332.60
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'
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   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   26.8733(17)
_cell_length_b                   7.2742(6)
_cell_length_c                   19.5342(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.280(2)
_cell_angle_gamma                90.00
_cell_volume                     3665.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4441
_cell_measurement_theta_min      2.909
_cell_measurement_theta_max      29.021
_exptl_crystal_description       Plates
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12765
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3218
_reflns_number_gt                2675
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0463P)^2^+3.3472P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3218
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.138126(17) 0.44725(6) 0.19978(2) 0.01758(16) Uani 1 1 d . . .
C1 C 0.15226(7) 0.6179(2) 0.14163(9) 0.0193(4) Uani 1 1 d . . .
C8 C 0.05615(7) 0.3528(2) 0.08159(9) 0.0226(4) Uani 1 1 d . . .
H8 H 0.0708 0.4344 0.0546 0.027 Uiso 1 1 calc R . .
C7 C 0.07857(7) 0.3344(2) 0.15469(9) 0.0197(4) Uani 1 1 d . . .
C6 C 0.19910(7) 0.6145(3) 0.12437(9) 0.0230(4) Uani 1 1 d . . .
H6 H 0.2232 0.5179 0.1414 0.028 Uiso 1 1 calc R . .
C2 C 0.11709(7) 0.7601(2) 0.11642(9) 0.0232(4) Uani 1 1 d . . .
H2 H 0.0851 0.7631 0.1281 0.028 Uiso 1 1 calc R . .
C4 C 0.17566(8) 0.8923(3) 0.05739(10) 0.0286(5) Uani 1 1 d . . .
H4 H 0.1837 0.9864 0.0285 0.034 Uiso 1 1 calc R . .
C3 C 0.12894(8) 0.8965(3) 0.07433(9) 0.0268(4) Uani 1 1 d . . .
H3 H 0.1050 0.9933 0.0570 0.032 Uiso 1 1 calc R . .
C5 C 0.21039(8) 0.7523(3) 0.08229(10) 0.0278(5) Uani 1 1 d . . .
H5 H 0.2424 0.7502 0.0705 0.033 Uiso 1 1 calc R . .
C9 C 0.01244(7) 0.2521(3) 0.04839(10) 0.0273(4) Uani 1 1 d . . .
H9 H -0.0030 0.2656 -0.0014 0.033 Uiso 1 1 calc R . .
C10 C -0.00888(7) 0.1323(3) 0.08700(10) 0.0291(5) Uani 1 1 d . . .
H10 H -0.0390 0.0637 0.0638 0.035 Uiso 1 1 calc R . .
C11 C 0.01361(8) 0.1120(3) 0.15953(10) 0.0318(5) Uani 1 1 d . . .
H11 H -0.0008 0.0282 0.1860 0.038 Uiso 1 1 calc R . .
C12 C 0.05701(7) 0.2131(3) 0.19363(10) 0.0283(5) Uani 1 1 d . . .
H12 H 0.0721 0.1999 0.2435 0.034 Uiso 1 1 calc R . .
C13 C 0.18730(7) 0.2732(2) 0.21545(10) 0.0253(4) Uani 1 1 d . . .
H131 H 0.2206 0.3260 0.2423 0.038 Uiso 1 1 calc R . .
H132 H 0.1901 0.2260 0.1697 0.038 Uiso 1 1 calc R . .
H133 H 0.1781 0.1726 0.2429 0.038 Uiso 1 1 calc R . .
C14 C 0.13327(6) 0.5421(2) 0.28138(9) 0.0174(4) Uani 1 1 d . . .
B2 B 0.07261(9) 0.6242(3) 0.37068(12) 0.0282(5) Uani 1 1 d . . .
C15 C 0.11902(8) 0.4800(3) 0.41078(10) 0.0270(4) Uani 1 1 d . . .
B3 B 0.08170(8) 0.6663(3) 0.28272(11) 0.0231(5) Uani 1 1 d . . .
B1 B 0.14784(8) 0.4108(3) 0.35271(11) 0.0218(5) Uani 1 1 d . . .
B4 B 0.18098(8) 0.5551(3) 0.42613(11) 0.0243(5) Uani 1 1 d . . .
H4B H 0.2143 0.5109 0.4718 0.029 Uiso 1 1 calc R . .
B8 B 0.19041(8) 0.5958(3) 0.34215(10) 0.0202(4) Uani 1 1 d . . .
H8B H 0.2296 0.5771 0.3337 0.024 Uiso 1 1 calc R . .
B7 B 0.14588(8) 0.7688(3) 0.29887(11) 0.0211(5) Uani 1 1 d . . .
H7B H 0.1557 0.8710 0.2618 0.025 Uiso 1 1 calc R . .
B9 B 0.17432(8) 0.7842(3) 0.39076(11) 0.0239(5) Uani 1 1 d . . .
H9B H 0.2024 0.8969 0.4140 0.029 Uiso 1 1 calc R . .
B6 B 0.10622(9) 0.8260(3) 0.35437(11) 0.0268(5) Uani 1 1 d . . .
H6B H 0.0884 0.9657 0.3529 0.032 Uiso 1 1 calc R . .
B5 B 0.13073(9) 0.6996(3) 0.43531(12) 0.0279(5) Uani 1 1 d . . .
H5B H 0.1306 0.7569 0.4885 0.033 Uiso 1 1 calc R . .
H1B H 0.1593(7) 0.267(3) 0.3498(9) 0.024(5) Uiso 1 1 d . . .
H15C H 0.1133(8) 0.396(3) 0.4467(11) 0.039(6) Uiso 1 1 d . . .
H3B H 0.0528(7) 0.710(3) 0.2336(10) 0.024(5) Uiso 1 1 d . . .
H2B H 0.0384(8) 0.643(3) 0.3881(11) 0.040(6) Uiso 1 1 d . . .
H23B H 0.0572(9) 0.550(3) 0.3083(12) 0.052(7) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0177(3) 0.0166(3) 0.0189(3) 0.00029(17) 0.00580(18) 0.00004(18)
C1 0.0219(10) 0.0188(9) 0.0168(8) -0.0026(7) 0.0049(7) -0.0040(7)
C8 0.0252(10) 0.0228(10) 0.0213(9) 0.0004(7) 0.0090(7) 0.0006(8)
C7 0.0193(9) 0.0189(9) 0.0210(9) -0.0015(7) 0.0060(7) 0.0003(7)
C6 0.0222(10) 0.0248(10) 0.0228(9) -0.0038(8) 0.0075(8) -0.0032(8)
C2 0.0243(10) 0.0239(10) 0.0220(9) -0.0010(8) 0.0074(7) -0.0009(8)
C4 0.0359(12) 0.0273(10) 0.0227(10) 0.0011(8) 0.0083(8) -0.0114(9)
C3 0.0343(11) 0.0215(10) 0.0215(9) 0.0011(8) 0.0028(8) -0.0019(8)
C5 0.0275(11) 0.0330(11) 0.0258(10) -0.0045(8) 0.0123(8) -0.0098(9)
C9 0.0273(11) 0.0329(11) 0.0195(9) -0.0027(8) 0.0028(8) -0.0004(9)
C10 0.0227(10) 0.0342(11) 0.0285(10) -0.0046(9) 0.0040(8) -0.0073(9)
C11 0.0308(11) 0.0356(12) 0.0290(10) 0.0034(9) 0.0085(9) -0.0135(9)
C12 0.0286(11) 0.0330(11) 0.0213(9) 0.0018(8) 0.0039(8) -0.0089(9)
C13 0.0256(10) 0.0211(10) 0.0303(10) -0.0001(8) 0.0095(8) 0.0036(8)
C14 0.0169(9) 0.0169(9) 0.0185(9) 0.0000(7) 0.0051(7) -0.0010(7)
B2 0.0235(12) 0.0348(13) 0.0303(12) -0.0048(10) 0.0138(9) 0.0001(10)
C15 0.0327(11) 0.0274(10) 0.0238(10) 0.0010(8) 0.0128(8) -0.0055(9)
B3 0.0205(11) 0.0249(11) 0.0255(11) -0.0001(9) 0.0089(9) 0.0020(9)
B1 0.0226(11) 0.0207(11) 0.0220(10) 0.0027(8) 0.0062(8) -0.0010(9)
B4 0.0236(11) 0.0274(12) 0.0216(10) -0.0004(9) 0.0061(8) -0.0024(9)
B8 0.0164(10) 0.0228(11) 0.0205(10) -0.0004(8) 0.0037(8) -0.0015(8)
B7 0.0245(11) 0.0155(10) 0.0242(11) -0.0004(8) 0.0086(9) -0.0003(9)
B9 0.0263(12) 0.0241(11) 0.0230(11) -0.0037(9) 0.0099(9) -0.0035(9)
B6 0.0290(12) 0.0233(11) 0.0304(12) -0.0013(9) 0.0120(9) 0.0039(10)
B5 0.0306(13) 0.0301(12) 0.0259(11) -0.0052(9) 0.0127(9) -0.0040(10)
_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 C14 1.7750(17) . ?
P1 C13 1.7933(18) . ?
P1 C1 1.7937(17) . ?
P1 C7 1.7947(18) . ?
C1 C6 1.392(2) . ?
C1 C2 1.394(2) . ?
C8 C9 1.382(3) . ?
C8 C7 1.392(2) . ?
C8 H8 0.9500 . ?
C7 C12 1.393(3) . ?
C6 C5 1.383(3) . ?
C6 H6 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C4 C5 1.375(3) . ?
C4 C3 1.386(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H131 0.9800 . ?
C13 H132 0.9800 . ?
C13 H133 0.9800 . ?
C14 B1 1.644(3) . ?
C14 B3 1.661(3) . ?
C14 B7 1.699(3) . ?
C14 B8 1.702(2) . ?
B2 C15 1.650(3) . ?
B2 B5 1.797(3) . ?
B2 B6 1.798(3) . ?
B2 B3 1.828(3) . ?
B2 H2B 1.07(2) . ?
B2 H23B 1.29(2) . ?
C15 B1 1.623(3) . ?
C15 B5 1.672(3) . ?
C15 B4 1.697(3) . ?
C15 H15C 0.97(2) . ?
B3 B6 1.796(3) . ?
B3 B7 1.824(3) . ?
B3 H3B 1.098(18) . ?
B3 H23B 1.26(2) . ?
B1 B4 1.799(3) . ?
B1 B8 1.815(3) . ?
B1 H1B 1.098(19) . ?
B4 B8 1.754(3) . ?
B4 B5 1.760(3) . ?
B4 B9 1.793(3) . ?
B4 H4B 1.1200 . ?
B8 B7 1.779(3) . ?
B8 B9 1.788(3) . ?
B8 H8B 1.1200 . ?
B7 B9 1.746(3) . ?
B7 B6 1.770(3) . ?
B7 H7B 1.1200 . ?
B9 B5 1.755(3) . ?
B9 B6 1.794(3) . ?
B9 H9B 1.1200 . ?
B6 B5 1.788(3) . ?
B6 H6B 1.1200 . ?
B5 H5B 1.1200 . ?
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
C14 P1 C13 110.93(8) . . ?
C14 P1 C1 112.43(8) . . ?
C13 P1 C1 108.66(9) . . ?
C14 P1 C7 109.79(8) . . ?
C13 P1 C7 105.90(9) . . ?
C1 P1 C7 108.89(8) . . ?
C6 C1 C2 119.81(16) . . ?
C6 C1 P1 120.50(14) . . ?
C2 C1 P1 119.61(14) . . ?
C9 C8 C7 119.80(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C7 C12 119.64(16) . . ?
C8 C7 P1 121.97(14) . . ?
C12 C7 P1 118.16(13) . . ?
C5 C6 C1 119.67(17) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C3 C2 C1 119.77(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C5 C4 C3 120.17(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 120.11(18) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C5 C6 120.46(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C10 C9 C8 120.49(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.93(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.26(18) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.87(17) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
P1 C13 H131 109.5 . . ?
P1 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
P1 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
B1 C14 B3 107.72(14) . . ?
B1 C14 B7 114.02(14) . . ?
B3 C14 B7 65.74(12) . . ?
B1 C14 B8 65.69(12) . . ?
B3 C14 B8 117.24(14) . . ?
B7 C14 B8 63.06(11) . . ?
B1 C14 P1 118.38(12) . . ?
B3 C14 P1 119.83(12) . . ?
B7 C14 P1 119.81(12) . . ?
B8 C14 P1 115.87(12) . . ?
C15 B2 B5 57.84(12) . . ?
C15 B2 B6 104.64(15) . . ?
B5 B2 B6 59.64(12) . . ?
C15 B2 B3 105.67(15) . . ?
B5 B2 B3 106.88(15) . . ?
B6 B2 B3 59.38(12) . . ?
C15 B2 H2B 122.1(11) . . ?
B5 B2 H2B 113.0(11) . . ?
B6 B2 H2B 118.0(12) . . ?
B3 B2 H2B 128.9(11) . . ?
C15 B2 H23B 100.5(10) . . ?
B5 B2 H23B 141.0(10) . . ?
B6 B2 H23B 102.7(10) . . ?
B3 B2 H23B 43.5(10) . . ?
H2B B2 H23B 105.9(15) . . ?
B1 C15 B2 108.11(15) . . ?
B1 C15 B5 114.12(15) . . ?
B2 C15 B5 65.50(13) . . ?
B1 C15 B4 65.58(12) . . ?
B2 C15 B4 116.93(16) . . ?
B5 C15 B4 62.96(13) . . ?
B1 C15 H15C 120.9(13) . . ?
B2 C15 H15C 119.3(13) . . ?
B5 C15 H15C 116.5(13) . . ?
B4 C15 H15C 114.7(12) . . ?
C14 B3 B6 103.82(14) . . ?
C14 B3 B7 58.15(11) . . ?
B6 B3 B7 58.54(11) . . ?
C14 B3 B2 104.83(15) . . ?
B6 B3 B2 59.49(12) . . ?
B7 B3 B2 105.97(14) . . ?
C14 B3 H3B 122.1(10) . . ?
B6 B3 H3B 120.7(10) . . ?
B7 B3 H3B 115.9(10) . . ?
B2 B3 H3B 128.4(9) . . ?
C14 B3 H23B 100.0(10) . . ?
B6 B3 H23B 104.1(11) . . ?
B7 B3 H23B 141.4(10) . . ?
B2 B3 H23B 44.9(10) . . ?
H3B B3 H23B 102.6(14) . . ?
C15 B1 C14 111.42(15) . . ?
C15 B1 B4 59.21(12) . . ?
C14 B1 B4 106.48(14) . . ?
C15 B1 B8 106.78(15) . . ?
C14 B1 B8 58.71(11) . . ?
B4 B1 B8 58.05(11) . . ?
C15 B1 H1B 121.9(10) . . ?
C14 B1 H1B 121.0(9) . . ?
B4 B1 H1B 121.0(9) . . ?
B8 B1 H1B 120.4(10) . . ?
C15 B4 B8 106.32(14) . . ?
C15 B4 B5 57.81(12) . . ?
B8 B4 B5 108.11(15) . . ?
C15 B4 B9 104.12(15) . . ?
B8 B4 B9 60.52(11) . . ?
B5 B4 B9 59.19(12) . . ?
C15 B4 B1 55.21(11) . . ?
B8 B4 B1 61.44(11) . . ?
B5 B4 B1 101.96(15) . . ?
B9 B4 B1 105.16(14) . . ?
C15 B4 H4B 125.0 . . ?
B8 B4 H4B 120.1 . . ?
B5 B4 H4B 123.7 . . ?
B9 B4 H4B 123.0 . . ?
B1 B4 H4B 125.1 . . ?
C14 B8 B4 105.95(14) . . ?
C14 B8 B7 58.38(10) . . ?
B4 B8 B7 108.04(15) . . ?
C14 B8 B9 103.95(14) . . ?
B4 B8 B9 60.83(12) . . ?
B7 B8 B9 58.64(11) . . ?
C14 B8 B1 55.59(10) . . ?
B4 B8 B1 60.51(11) . . ?
B7 B8 B1 102.54(14) . . ?
B9 B8 B1 104.71(14) . . ?
C14 B8 H8B 124.8 . . ?
B4 B8 H8B 120.4 . . ?
B7 B8 H8B 123.4 . . ?
B9 B8 H8B 123.3 . . ?
B1 B8 H8B 125.2 . . ?
C14 B7 B9 105.89(14) . . ?
C14 B7 B6 103.35(14) . . ?
B9 B7 B6 61.34(12) . . ?
C14 B7 B8 58.57(10) . . ?
B9 B7 B8 60.94(11) . . ?
B6 B7 B8 108.40(14) . . ?
C14 B7 B3 56.12(11) . . ?
B9 B7 B3 108.91(14) . . ?
B6 B7 B3 59.96(12) . . ?
B8 B7 B3 105.69(14) . . ?
C14 B7 H7B 125.8 . . ?
B9 B7 H7B 120.5 . . ?
B6 B7 H7B 122.1 . . ?
B8 B7 H7B 121.8 . . ?
B3 B7 H7B 122.9 . . ?
B7 B9 B5 109.07(15) . . ?
B7 B9 B8 60.42(11) . . ?
B5 B9 B8 106.81(15) . . ?
B7 B9 B4 107.71(14) . . ?
B5 B9 B4 59.45(12) . . ?
B8 B9 B4 58.65(11) . . ?
B7 B9 B6 59.97(12) . . ?
B5 B9 B6 60.49(12) . . ?
B8 B9 B6 106.95(14) . . ?
B4 B9 B6 106.92(15) . . ?
B7 B9 H9B 120.9 . . ?
B5 B9 H9B 121.5 . . ?
B8 B9 H9B 122.7 . . ?
B4 B9 H9B 122.7 . . ?
B6 B9 H9B 122.2 . . ?
B7 B6 B5 106.56(15) . . ?
B7 B6 B9 58.68(11) . . ?
B5 B6 B9 58.68(12) . . ?
B7 B6 B3 61.50(12) . . ?
B5 B6 B3 108.66(15) . . ?
B9 B6 B3 108.03(15) . . ?
B7 B6 B2 109.59(15) . . ?
B5 B6 B2 60.14(12) . . ?
B9 B6 B2 107.37(15) . . ?
B3 B6 B2 61.13(12) . . ?
B7 B6 H6B 121.6 . . ?
B5 B6 H6B 122.5 . . ?
B9 B6 H6B 123.0 . . ?
B3 B6 H6B 120.4 . . ?
B2 B6 H6B 120.9 . . ?
C15 B5 B9 106.92(15) . . ?
C15 B5 B4 59.23(12) . . ?
B9 B5 B4 61.36(12) . . ?
C15 B5 B6 104.18(15) . . ?
B9 B5 B6 60.84(12) . . ?
B4 B5 B6 108.67(15) . . ?
C15 B5 B2 56.66(12) . . ?
B9 B5 B2 109.16(15) . . ?
B4 B5 B2 106.68(15) . . ?
B6 B5 B2 60.22(13) . . ?
C15 B5 H5B 124.9 . . ?
B9 B5 H5B 120.4 . . ?
B4 B5 H5B 121.3 . . ?
B6 B5 H5B 122.2 . . ?
B2 B5 H5B 122.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 C6 114.49(14) . . . . ?
C13 P1 C1 C6 -8.70(16) . . . . ?
C7 P1 C1 C6 -123.61(14) . . . . ?
C14 P1 C1 C2 -62.36(16) . . . . ?
C13 P1 C1 C2 174.46(14) . . . . ?
C7 P1 C1 C2 59.55(16) . . . . ?
C9 C8 C7 C12 0.6(3) . . . . ?
C9 C8 C7 P1 175.03(14) . . . . ?
C14 P1 C7 C8 137.11(15) . . . . ?
C13 P1 C7 C8 -103.07(16) . . . . ?
C1 P1 C7 C8 13.61(18) . . . . ?
C14 P1 C7 C12 -48.40(17) . . . . ?
C13 P1 C7 C12 71.42(16) . . . . ?
C1 P1 C7 C12 -171.90(14) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
P1 C1 C6 C5 -176.84(14) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
P1 C1 C2 C3 176.99(13) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
P1 C7 C12 C11 -174.58(15) . . . . ?
C13 P1 C14 B1 -29.69(16) . . . . ?
C1 P1 C14 B1 -151.59(13) . . . . ?
C7 P1 C14 B1 87.02(14) . . . . ?
C13 P1 C14 B3 -164.80(13) . . . . ?
C1 P1 C14 B3 73.29(15) . . . . ?
C7 P1 C14 B3 -48.10(15) . . . . ?
C13 P1 C14 B7 117.76(13) . . . . ?
C1 P1 C14 B7 -4.15(16) . . . . ?
C7 P1 C14 B7 -125.54(13) . . . . ?
C13 P1 C14 B8 45.36(15) . . . . ?
C1 P1 C14 B8 -76.54(14) . . . . ?
C7 P1 C14 B8 162.07(12) . . . . ?
B5 B2 C15 B1 -108.87(16) . . . . ?
B6 B2 C15 B1 -70.24(18) . . . . ?
B3 B2 C15 B1 -8.5(2) . . . . ?
B6 B2 C15 B5 38.62(14) . . . . ?
B3 B2 C15 B5 100.36(16) . . . . ?
B5 B2 C15 B4 -37.63(15) . . . . ?
B6 B2 C15 B4 1.0(2) . . . . ?
B3 B2 C15 B4 62.7(2) . . . . ?
B1 C14 B3 B6 70.72(17) . . . . ?
B7 C14 B3 B6 -38.23(13) . . . . ?
B8 C14 B3 B6 -0.5(2) . . . . ?
P1 C14 B3 B6 -149.95(13) . . . . ?
B1 C14 B3 B7 108.95(15) . . . . ?
B8 C14 B3 B7 37.71(14) . . . . ?
P1 C14 B3 B7 -111.72(14) . . . . ?
B1 C14 B3 B2 9.13(18) . . . . ?
B7 C14 B3 B2 -99.82(15) . . . . ?
B8 C14 B3 B2 -62.11(18) . . . . ?
P1 C14 B3 B2 148.45(13) . . . . ?
C15 B2 B3 C14 -0.47(19) . . . . ?
B5 B2 B3 C14 60.02(18) . . . . ?
B6 B2 B3 C14 97.51(15) . . . . ?
C15 B2 B3 B6 -97.98(16) . . . . ?
B5 B2 B3 B6 -37.49(15) . . . . ?
C15 B2 B3 B7 -60.99(18) . . . . ?
B5 B2 B3 B7 -0.50(19) . . . . ?
B6 B2 B3 B7 36.99(14) . . . . ?
B2 C15 B1 C14 15.1(2) . . . . ?
B5 C15 B1 C14 -55.6(2) . . . . ?
B4 C15 B1 C14 -96.94(16) . . . . ?
B2 C15 B1 B4 112.02(17) . . . . ?
B5 C15 B1 B4 41.38(15) . . . . ?
B2 C15 B1 B8 77.41(18) . . . . ?
B5 C15 B1 B8 6.8(2) . . . . ?
B4 C15 B1 B8 -34.61(14) . . . . ?
B3 C14 B1 C15 -15.37(19) . . . . ?
B7 C14 B1 C15 55.4(2) . . . . ?
B8 C14 B1 C15 97.15(16) . . . . ?
P1 C14 B1 C15 -155.38(13) . . . . ?
B3 C14 B1 B4 -78.15(17) . . . . ?
B7 C14 B1 B4 -7.42(19) . . . . ?
B8 C14 B1 B4 34.37(13) . . . . ?
P1 C14 B1 B4 141.84(13) . . . . ?
B3 C14 B1 B8 -112.52(15) . . . . ?
B7 C14 B1 B8 -41.78(14) . . . . ?
P1 C14 B1 B8 107.47(14) . . . . ?
B1 C15 B4 B8 35.91(14) . . . . ?
B2 C15 B4 B8 -62.8(2) . . . . ?
B5 C15 B4 B8 -101.44(16) . . . . ?
B1 C15 B4 B5 137.36(15) . . . . ?
B2 C15 B4 B5 38.60(16) . . . . ?
B1 C15 B4 B9 98.84(15) . . . . ?
B2 C15 B4 B9 0.1(2) . . . . ?
B5 C15 B4 B9 -38.52(13) . . . . ?
B2 C15 B4 B1 -98.76(17) . . . . ?
B5 C15 B4 B1 -137.36(15) . . . . ?
C14 B1 B4 C15 105.50(16) . . . . ?
B8 B1 B4 C15 140.14(16) . . . . ?
C15 B1 B4 B8 -140.14(16) . . . . ?
C14 B1 B4 B8 -34.65(13) . . . . ?
C15 B1 B4 B5 -35.87(13) . . . . ?
C14 B1 B4 B5 69.62(17) . . . . ?
B8 B1 B4 B5 104.27(15) . . . . ?
C15 B1 B4 B9 -96.86(16) . . . . ?
C14 B1 B4 B9 8.64(18) . . . . ?
B8 B1 B4 B9 43.28(13) . . . . ?
B1 C14 B8 B4 -35.28(14) . . . . ?
B3 C14 B8 B4 62.95(19) . . . . ?
B7 C14 B8 B4 101.67(15) . . . . ?
P1 C14 B8 B4 -146.42(12) . . . . ?
B1 C14 B8 B7 -136.94(15) . . . . ?
B3 C14 B8 B7 -38.72(15) . . . . ?
P1 C14 B8 B7 111.92(14) . . . . ?
B1 C14 B8 B9 -98.45(15) . . . . ?
B3 C14 B8 B9 -0.23(19) . . . . ?
B7 C14 B8 B9 38.49(13) . . . . ?
P1 C14 B8 B9 150.41(12) . . . . ?
B3 C14 B8 B1 98.22(16) . . . . ?
B7 C14 B8 B1 136.94(15) . . . . ?
P1 C14 B8 B1 -111.14(14) . . . . ?
C15 B4 B8 C14 -0.07(19) . . . . ?
B5 B4 B8 C14 -60.84(18) . . . . ?
B9 B4 B8 C14 -97.33(15) . . . . ?
B1 B4 B8 C14 33.19(13) . . . . ?
C15 B4 B8 B7 61.22(18) . . . . ?
B5 B4 B8 B7 0.45(19) . . . . ?
B9 B4 B8 B7 -36.04(14) . . . . ?
B1 B4 B8 B7 94.48(15) . . . . ?
C15 B4 B8 B9 97.26(16) . . . . ?
B5 B4 B8 B9 36.49(14) . . . . ?
B1 B4 B8 B9 130.52(15) . . . . ?
C15 B4 B8 B1 -33.26(14) . . . . ?
B5 B4 B8 B1 -94.03(15) . . . . ?
B9 B4 B8 B1 -130.52(15) . . . . ?
C15 B1 B8 C14 -105.26(16) . . . . ?
B4 B1 B8 C14 -140.36(15) . . . . ?
C15 B1 B8 B4 35.10(14) . . . . ?
C14 B1 B8 B4 140.36(15) . . . . ?
C15 B1 B8 B7 -68.71(17) . . . . ?
C14 B1 B8 B7 36.55(12) . . . . ?
B4 B1 B8 B7 -103.81(15) . . . . ?
C15 B1 B8 B9 -8.24(18) . . . . ?
C14 B1 B8 B9 97.02(14) . . . . ?
B4 B1 B8 B9 -43.34(13) . . . . ?
B1 C14 B7 B9 2.92(19) . . . . ?
B3 C14 B7 B9 102.39(15) . . . . ?
B8 C14 B7 B9 -40.01(13) . . . . ?
P1 C14 B7 B9 -145.85(12) . . . . ?
B1 C14 B7 B6 -60.66(18) . . . . ?
B3 C14 B7 B6 38.81(13) . . . . ?
B8 C14 B7 B6 -103.60(15) . . . . ?
P1 C14 B7 B6 150.56(12) . . . . ?
B1 C14 B7 B8 42.94(14) . . . . ?
B3 C14 B7 B8 142.41(14) . . . . ?
P1 C14 B7 B8 -105.84(14) . . . . ?
B1 C14 B7 B3 -99.47(16) . . . . ?
B8 C14 B7 B3 -142.41(14) . . . . ?
P1 C14 B7 B3 111.75(14) . . . . ?
B4 B8 B7 C14 -97.98(15) . . . . ?
B9 B8 B7 C14 -134.97(15) . . . . ?
B1 B8 B7 C14 -35.24(12) . . . . ?
C14 B8 B7 B9 134.97(15) . . . . ?
B4 B8 B7 B9 36.99(14) . . . . ?
B1 B8 B7 B9 99.73(14) . . . . ?
C14 B8 B7 B6 94.70(15) . . . . ?
B4 B8 B7 B6 -3.28(19) . . . . ?
B9 B8 B7 B6 -40.27(14) . . . . ?
B1 B8 B7 B6 59.46(17) . . . . ?
C14 B8 B7 B3 31.74(12) . . . . ?
B4 B8 B7 B3 -66.25(17) . . . . ?
B9 B8 B7 B3 -103.24(15) . . . . ?
B1 B8 B7 B3 -3.50(17) . . . . ?
B6 B3 B7 C14 135.22(15) . . . . ?
B2 B3 B7 C14 97.79(15) . . . . ?
C14 B3 B7 B9 -96.81(15) . . . . ?
B6 B3 B7 B9 38.40(14) . . . . ?
B2 B3 B7 B9 0.98(19) . . . . ?
C14 B3 B7 B6 -135.22(15) . . . . ?
B2 B3 B7 B6 -37.42(14) . . . . ?
C14 B3 B7 B8 -32.73(12) . . . . ?
B6 B3 B7 B8 102.49(15) . . . . ?
B2 B3 B7 B8 65.06(17) . . . . ?
C14 B7 B9 B5 -60.08(18) . . . . ?
B6 B7 B9 B5 36.70(15) . . . . ?
B8 B7 B9 B5 -98.95(16) . . . . ?
B3 B7 B9 B5 -1.1(2) . . . . ?
C14 B7 B9 B8 38.87(13) . . . . ?
B6 B7 B9 B8 135.65(15) . . . . ?
B3 B7 B9 B8 97.86(15) . . . . ?
C14 B7 B9 B4 2.90(19) . . . . ?
B6 B7 B9 B4 99.68(16) . . . . ?
B8 B7 B9 B4 -35.97(14) . . . . ?
B3 B7 B9 B4 61.89(18) . . . . ?
C14 B7 B9 B6 -96.78(15) . . . . ?
B8 B7 B9 B6 -135.65(15) . . . . ?
B3 B7 B9 B6 -37.79(14) . . . . ?
C14 B8 B9 B7 -38.37(13) . . . . ?
B4 B8 B9 B7 -139.07(15) . . . . ?
B1 B8 B9 B7 -95.90(14) . . . . ?
C14 B8 B9 B5 64.40(17) . . . . ?
B4 B8 B9 B5 -36.30(14) . . . . ?
B7 B8 B9 B5 102.76(16) . . . . ?
B1 B8 B9 B5 6.86(18) . . . . ?
C14 B8 B9 B4 100.70(15) . . . . ?
B7 B8 B9 B4 139.07(15) . . . . ?
B1 B8 B9 B4 43.16(13) . . . . ?
C14 B8 B9 B6 0.88(18) . . . . ?
B4 B8 B9 B6 -99.82(16) . . . . ?
B7 B8 B9 B6 39.25(14) . . . . ?
B1 B8 B9 B6 -56.66(17) . . . . ?
C15 B4 B9 B7 -64.26(17) . . . . ?
B8 B4 B9 B7 36.74(14) . . . . ?
B5 B4 B9 B7 -102.11(16) . . . . ?
B1 B4 B9 B7 -7.03(19) . . . . ?
C15 B4 B9 B5 37.85(13) . . . . ?
B8 B4 B9 B5 138.84(16) . . . . ?
B1 B4 B9 B5 95.07(15) . . . . ?
C15 B4 B9 B8 -100.99(15) . . . . ?
B5 B4 B9 B8 -138.84(16) . . . . ?
B1 B4 B9 B8 -43.77(13) . . . . ?
C15 B4 B9 B6 -1.12(18) . . . . ?
B8 B4 B9 B6 99.87(15) . . . . ?
B5 B4 B9 B6 -38.97(14) . . . . ?
B1 B4 B9 B6 56.10(17) . . . . ?
C14 B7 B6 B5 65.67(17) . . . . ?
B9 B7 B6 B5 -35.34(14) . . . . ?
B8 B7 B6 B5 4.75(19) . . . . ?
B3 B7 B6 B5 102.62(16) . . . . ?
C14 B7 B6 B9 101.01(15) . . . . ?
B8 B7 B6 B9 40.09(14) . . . . ?
B3 B7 B6 B9 137.96(15) . . . . ?
C14 B7 B6 B3 -36.94(13) . . . . ?
B9 B7 B6 B3 -137.96(15) . . . . ?
B8 B7 B6 B3 -97.87(15) . . . . ?
C14 B7 B6 B2 2.13(19) . . . . ?
B9 B7 B6 B2 -98.88(17) . . . . ?
B8 B7 B6 B2 -58.80(19) . . . . ?
B3 B7 B6 B2 39.08(14) . . . . ?
B5 B9 B6 B7 -139.53(16) . . . . ?
B8 B9 B6 B7 -39.46(13) . . . . ?
B4 B9 B6 B7 -101.04(15) . . . . ?
B7 B9 B6 B5 139.53(16) . . . . ?
B8 B9 B6 B5 100.08(16) . . . . ?
B4 B9 B6 B5 38.49(14) . . . . ?
B7 B9 B6 B3 38.24(14) . . . . ?
B5 B9 B6 B3 -101.29(16) . . . . ?
B8 B9 B6 B3 -1.22(19) . . . . ?
B4 B9 B6 B3 -62.80(17) . . . . ?
B7 B9 B6 B2 102.76(16) . . . . ?
B5 B9 B6 B2 -36.77(14) . . . . ?
B8 B9 B6 B2 63.30(18) . . . . ?
B4 B9 B6 B2 1.72(18) . . . . ?
C14 B3 B6 B7 38.04(13) . . . . ?
B2 B3 B6 B7 137.30(15) . . . . ?
C14 B3 B6 B5 -61.10(18) . . . . ?
B7 B3 B6 B5 -99.14(16) . . . . ?
B2 B3 B6 B5 38.16(14) . . . . ?
C14 B3 B6 B9 1.05(19) . . . . ?
B7 B3 B6 B9 -36.99(14) . . . . ?
B2 B3 B6 B9 100.31(16) . . . . ?
C14 B3 B6 B2 -99.26(15) . . . . ?
B7 B3 B6 B2 -137.30(15) . . . . ?
C15 B2 B6 B7 60.54(19) . . . . ?
B5 B2 B6 B7 98.31(17) . . . . ?
B3 B2 B6 B7 -39.24(14) . . . . ?
C15 B2 B6 B5 -37.76(14) . . . . ?
B3 B2 B6 B5 -137.55(16) . . . . ?
C15 B2 B6 B9 -1.63(19) . . . . ?
B5 B2 B6 B9 36.13(14) . . . . ?
B3 B2 B6 B9 -101.41(15) . . . . ?
C15 B2 B6 B3 99.78(16) . . . . ?
B5 B2 B6 B3 137.55(16) . . . . ?
B1 C15 B5 B9 -2.3(2) . . . . ?
B2 C15 B5 B9 -102.15(17) . . . . ?
B4 C15 B5 B9 40.17(14) . . . . ?
B1 C15 B5 B4 -42.52(15) . . . . ?
B2 C15 B5 B4 -142.32(16) . . . . ?
B1 C15 B5 B6 61.0(2) . . . . ?
B2 C15 B5 B6 -38.80(14) . . . . ?
B4 C15 B5 B6 103.53(16) . . . . ?
B1 C15 B5 B2 99.81(17) . . . . ?
B4 C15 B5 B2 142.32(16) . . . . ?
B7 B9 B5 C15 60.61(19) . . . . ?
B8 B9 B5 C15 -3.2(2) . . . . ?
B4 B9 B5 C15 -39.17(14) . . . . ?
B6 B9 B5 C15 97.09(16) . . . . ?
B7 B9 B5 B4 99.77(16) . . . . ?
B8 B9 B5 B4 35.95(14) . . . . ?
B6 B9 B5 B4 136.26(15) . . . . ?
B7 B9 B5 B6 -36.48(14) . . . . ?
B8 B9 B5 B6 -100.30(15) . . . . ?
B4 B9 B5 B6 -136.26(15) . . . . ?
B7 B9 B5 B2 0.8(2) . . . . ?
B8 B9 B5 B2 -63.05(19) . . . . ?
B4 B9 B5 B2 -99.00(16) . . . . ?
B6 B9 B5 B2 37.25(15) . . . . ?
B8 B4 B5 C15 98.25(16) . . . . ?
B9 B4 B5 C15 135.32(15) . . . . ?
B1 B4 B5 C15 34.66(13) . . . . ?
C15 B4 B5 B9 -135.32(15) . . . . ?
B8 B4 B5 B9 -37.07(14) . . . . ?
B1 B4 B5 B9 -100.66(14) . . . . ?
C15 B4 B5 B6 -95.72(16) . . . . ?
B8 B4 B5 B6 2.5(2) . . . . ?
B9 B4 B5 B6 39.59(14) . . . . ?
B1 B4 B5 B6 -61.06(18) . . . . ?
C15 B4 B5 B2 -32.21(14) . . . . ?
B8 B4 B5 B2 66.04(18) . . . . ?
B9 B4 B5 B2 103.10(16) . . . . ?
B1 B4 B5 B2 2.45(18) . . . . ?
B7 B6 B5 C15 -66.36(18) . . . . ?
B9 B6 B5 C15 -101.70(16) . . . . ?
B3 B6 B5 C15 -1.51(19) . . . . ?
B2 B6 B5 C15 37.09(14) . . . . ?
B7 B6 B5 B9 35.34(14) . . . . ?
B3 B6 B5 B9 100.19(16) . . . . ?
B2 B6 B5 B9 138.79(15) . . . . ?
B7 B6 B5 B4 -4.5(2) . . . . ?
B9 B6 B5 B4 -39.84(14) . . . . ?
B3 B6 B5 B4 60.35(19) . . . . ?
B2 B6 B5 B4 98.96(16) . . . . ?
B7 B6 B5 B2 -103.45(16) . . . . ?
B9 B6 B5 B2 -138.79(15) . . . . ?
B3 B6 B5 B2 -38.60(14) . . . . ?
B6 B2 B5 C15 -135.58(16) . . . . ?
B3 B2 B5 C15 -98.21(16) . . . . ?
C15 B2 B5 B9 98.06(17) . . . . ?
B6 B2 B5 B9 -37.52(15) . . . . ?
B3 B2 B5 B9 -0.1(2) . . . . ?
C15 B2 B5 B4 33.25(14) . . . . ?
B6 B2 B5 B4 -102.33(16) . . . . ?
B3 B2 B5 B4 -64.96(18) . . . . ?
C15 B2 B5 B6 135.58(16) . . . . ?
B3 B2 B5 B6 37.37(14) . . . . ?
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.046


data_joseph3p21byc
_database_code_depnum_ccdc_archive 'CCDC 924177'
#TrackingRef 'Compound7.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H35 B9 O P2'
_chemical_formula_weight         564.80
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'
P P 0.1023 0.0942 '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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   15.2083(5)
_cell_length_b                   11.6030(4)
_cell_length_c                   17.4061(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.844(2)
_cell_angle_gamma                90.00
_cell_volume                     3064.60(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3816
_cell_measurement_theta_min      2.459
_cell_measurement_theta_max      27.403
_exptl_crystal_description       Plates
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22964
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5374
_reflns_number_gt                3914
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0441P)^2^+1.9015P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5374
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1S C 0.4937(4) 0.0780(6) 0.5550(4) 0.143(3) Uani 1 1 d . . .
C2S C 0.5095(5) 0.0271(8) 0.4826(6) 0.066(2) Uani 0.50 1 d P . .
O1S O 0.5376(6) 0.0951(7) 0.4423(5) 0.168(4) Uani 0.50 1 d P . .
P1 P 0.35051(4) 0.63391(5) 0.66437(3) 0.01853(16) Uani 1 1 d . . .
P2 P 0.19285(4) 0.36583(5) 0.88523(3) 0.01751(16) Uani 1 1 d . . .
C28 C 0.23107(14) 0.37765(18) 0.79204(13) 0.0166(5) Uani 1 1 d . . .
C27 C 0.30780(14) 0.49987(18) 0.68895(13) 0.0165(5) Uani 1 1 d . . .
C2 C 0.12819(14) 0.23730(19) 0.89493(13) 0.0183(5) Uani 1 1 d . . .
C7 C 0.12612(14) 0.48831(19) 0.90803(13) 0.0196(5) Uani 1 1 d . . .
C3 C 0.16433(16) 0.1402(2) 0.93229(13) 0.0236(5) Uani 1 1 d . . .
H3 H 0.2225 0.1428 0.9558 0.028 Uiso 1 1 calc R . .
B3 B 0.16061(16) 0.3799(2) 0.71397(15) 0.0172(6) Uani 1 1 d . . .
C13 C 0.28270(15) 0.3619(2) 0.95743(14) 0.0276(6) Uani 1 1 d . . .
H13A H 0.3139 0.4359 0.9582 0.041 Uiso 1 1 calc R . .
H13B H 0.3234 0.2999 0.9456 0.041 Uiso 1 1 calc R . .
H13C H 0.2599 0.3479 1.0079 0.041 Uiso 1 1 calc R . .
B2 B 0.21089(16) 0.4599(2) 0.64680(16) 0.0180(6) Uani 1 1 d . . .
B4 B 0.38087(17) 0.3899(2) 0.71203(16) 0.0222(6) Uani 1 1 d . . .
H4 H 0.4544 0.3964 0.7130 0.027 Uiso 1 1 calc R . .
C6 C -0.00525(15) 0.1314(2) 0.86435(14) 0.0244(5) Uani 1 1 d . . .
H6 H -0.0634 0.1281 0.8409 0.029 Uiso 1 1 calc R . .
C5 C 0.03076(16) 0.0357(2) 0.90138(14) 0.0258(6) Uani 1 1 d . . .
H5 H -0.0028 -0.0331 0.9037 0.031 Uiso 1 1 calc R . .
B1 B 0.31409(17) 0.4613(2) 0.77906(16) 0.0190(6) Uani 1 1 d . . .
C11 C 0.01388(17) 0.6301(2) 0.87244(16) 0.0309(6) Uani 1 1 d . . .
H11 H -0.0267 0.6633 0.8349 0.037 Uiso 1 1 calc R . .
C20 C 0.27949(15) 0.74631(19) 0.69503(13) 0.0222(5) Uani 1 1 d . . .
B6 B 0.21672(18) 0.3061(2) 0.64083(16) 0.0220(6) Uani 1 1 d . . .
H6A H 0.1815 0.2550 0.5936 0.026 Uiso 1 1 calc R . .
B8 B 0.32926(17) 0.3076(2) 0.78001(16) 0.0236(6) Uani 1 1 d . . .
H8 H 0.3687 0.2588 0.8259 0.028 Uiso 1 1 calc R . .
C1 C 0.04288(14) 0.2319(2) 0.86124(13) 0.0207(5) Uani 1 1 d . . .
H1 H 0.0175 0.2977 0.8359 0.025 Uiso 1 1 calc R . .
C25 C 0.29710(19) 0.8605(2) 0.67478(16) 0.0374(7) Uani 1 1 d . . .
H25 H 0.3461 0.8774 0.6455 0.045 Uiso 1 1 calc R . .
C9 C 0.07881(18) 0.6236(2) 1.00142(17) 0.0374(7) Uani 1 1 d . . .
H9 H 0.0833 0.6533 1.0524 0.045 Uiso 1 1 calc R . .
B9 B 0.32303(18) 0.2634(2) 0.68275(17) 0.0260(7) Uani 1 1 d . . .
H9A H 0.3585 0.1848 0.6638 0.031 Uiso 1 1 calc R . .
C21 C 0.20797(15) 0.7226(2) 0.73781(13) 0.0207(5) Uani 1 1 d . . .
H21 H 0.1956 0.6454 0.7518 0.025 Uiso 1 1 calc R . .
C4 C 0.11510(17) 0.0399(2) 0.93492(14) 0.0284(6) Uani 1 1 d . . .
H4A H 0.1398 -0.0264 0.9601 0.034 Uiso 1 1 calc R . .
C12 C 0.06723(16) 0.5385(2) 0.85304(14) 0.0250(6) Uani 1 1 d . . .
H12 H 0.0634 0.5099 0.8018 0.030 Uiso 1 1 calc R . .
B5 B 0.31043(17) 0.3885(2) 0.62380(16) 0.0202(6) Uani 1 1 d . . .
H5A H 0.3369 0.3933 0.5654 0.024 Uiso 1 1 calc R . .
C26 C 0.45741(16) 0.6597(2) 0.71085(16) 0.0361(7) Uani 1 1 d . . .
H26A H 0.4996 0.6045 0.6918 0.054 Uiso 1 1 calc R . .
H26B H 0.4548 0.6504 0.7666 0.054 Uiso 1 1 calc R . .
H26C H 0.4762 0.7383 0.6996 0.054 Uiso 1 1 calc R . .
C14 C 0.35743(16) 0.65360(19) 0.56241(14) 0.0234(5) Uani 1 1 d . . .
C22 C 0.15470(16) 0.8117(2) 0.76000(14) 0.0256(6) Uani 1 1 d . . .
H22 H 0.1058 0.7954 0.7894 0.031 Uiso 1 1 calc R . .
B7 B 0.22657(18) 0.2553(2) 0.73590(16) 0.0216(6) Uani 1 1 d . . .
H7 H 0.1971 0.1710 0.7521 0.026 Uiso 1 1 calc R . .
C19 C 0.28411(17) 0.6927(2) 0.51811(15) 0.0313(6) Uani 1 1 d . . .
H19 H 0.2319 0.7122 0.5423 0.038 Uiso 1 1 calc R . .
C23 C 0.17208(19) 0.9243(2) 0.73970(16) 0.0351(7) Uani 1 1 d . . .
H23 H 0.1351 0.9850 0.7549 0.042 Uiso 1 1 calc R . .
C24 C 0.2437(2) 0.9481(2) 0.69713(17) 0.0445(8) Uani 1 1 d . . .
H24 H 0.2559 1.0254 0.6833 0.053 Uiso 1 1 calc R . .
C15 C 0.4327(2) 0.6258(3) 0.52633(17) 0.0452(8) Uani 1 1 d . . .
H15 H 0.4839 0.6004 0.5558 0.054 Uiso 1 1 calc R . .
C18 C 0.2863(2) 0.7034(3) 0.43948(17) 0.0464(8) Uani 1 1 d . . .
H18 H 0.2361 0.7314 0.4098 0.056 Uiso 1 1 calc R . .
C17 C 0.3608(3) 0.6738(3) 0.40399(18) 0.0577(9) Uani 1 1 d . . .
H17 H 0.3620 0.6803 0.3497 0.069 Uiso 1 1 calc R . .
C16 C 0.4332(3) 0.6351(3) 0.44667(19) 0.0626(11) Uani 1 1 d . . .
H16 H 0.4846 0.6143 0.4218 0.075 Uiso 1 1 calc R . .
C10 C 0.02045(17) 0.6724(2) 0.94693(16) 0.0337(7) Uani 1 1 d . . .
H10 H -0.0154 0.7353 0.9605 0.040 Uiso 1 1 calc R . .
C8 C 0.13077(16) 0.5320(2) 0.98265(15) 0.0293(6) Uani 1 1 d . . .
H8A H 0.1701 0.4983 1.0210 0.035 Uiso 1 1 calc R . .
H3B H 0.0880(14) 0.3651(18) 0.7201(12) 0.015(5) Uiso 1 1 d . . .
H2B H 0.1792(14) 0.5122(19) 0.6001(13) 0.020(6) Uiso 1 1 d . . .
H1B H 0.3457(14) 0.5129(18) 0.8252(13) 0.017(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1S 0.114(4) 0.159(6) 0.147(5) -0.089(5) -0.062(4) 0.055(4)
C2S 0.035(4) 0.074(7) 0.089(8) 0.002(5) 0.011(4) -0.019(4)
O1S 0.199(9) 0.118(6) 0.204(9) -0.026(6) 0.147(8) -0.075(6)
P1 0.0194(3) 0.0186(3) 0.0181(3) -0.0001(3) 0.0042(2) -0.0047(2)
P2 0.0178(3) 0.0198(3) 0.0153(3) 0.0011(3) 0.0037(2) -0.0014(2)
C28 0.0169(11) 0.0160(11) 0.0173(12) 0.0010(9) 0.0051(9) 0.0028(9)
C27 0.0160(11) 0.0166(12) 0.0168(12) 0.0003(9) 0.0014(9) -0.0002(9)
C2 0.0217(12) 0.0199(12) 0.0141(12) 0.0009(10) 0.0074(9) -0.0009(10)
C7 0.0213(12) 0.0172(12) 0.0214(13) -0.0027(10) 0.0090(10) -0.0053(10)
C3 0.0256(12) 0.0251(13) 0.0196(13) 0.0022(11) -0.0030(10) 0.0021(11)
B3 0.0165(13) 0.0181(13) 0.0172(14) -0.0049(11) 0.0015(10) -0.0009(11)
C13 0.0265(13) 0.0362(14) 0.0199(13) 0.0043(11) -0.0001(10) -0.0060(12)
B2 0.0161(13) 0.0178(13) 0.0199(15) -0.0029(11) 0.0010(11) -0.0010(11)
B4 0.0176(13) 0.0239(15) 0.0258(16) 0.0046(12) 0.0061(11) 0.0055(11)
C6 0.0217(12) 0.0276(13) 0.0244(14) 0.0024(11) 0.0041(10) -0.0034(11)
C5 0.0343(14) 0.0217(13) 0.0220(14) 0.0027(11) 0.0056(11) -0.0070(11)
B1 0.0176(13) 0.0215(14) 0.0182(15) 0.0023(12) 0.0028(11) 0.0007(11)
C11 0.0325(14) 0.0233(13) 0.0387(17) 0.0036(12) 0.0150(12) 0.0039(11)
C20 0.0304(13) 0.0180(12) 0.0187(13) -0.0034(10) 0.0046(10) -0.0047(10)
B6 0.0279(15) 0.0177(14) 0.0217(15) -0.0063(12) 0.0106(12) -0.0014(12)
B8 0.0209(14) 0.0246(15) 0.0262(16) 0.0060(12) 0.0087(12) 0.0070(12)
C1 0.0188(12) 0.0222(13) 0.0216(13) 0.0051(10) 0.0044(10) 0.0027(10)
C25 0.0540(18) 0.0197(13) 0.0415(17) -0.0041(12) 0.0256(14) -0.0097(13)
C9 0.0424(16) 0.0379(16) 0.0337(17) -0.0195(13) 0.0162(13) -0.0071(14)
B9 0.0284(15) 0.0184(14) 0.0330(17) 0.0012(12) 0.0154(13) 0.0049(12)
C21 0.0255(12) 0.0175(12) 0.0189(13) -0.0010(10) 0.0014(10) -0.0037(10)
C4 0.0390(15) 0.0207(13) 0.0250(15) 0.0059(11) -0.0006(12) 0.0019(11)
C12 0.0300(13) 0.0219(13) 0.0243(14) -0.0005(11) 0.0096(11) 0.0007(11)
B5 0.0227(13) 0.0189(14) 0.0194(15) -0.0028(11) 0.0048(11) -0.0001(11)
C26 0.0273(14) 0.0378(16) 0.0426(18) 0.0023(13) -0.0026(12) -0.0140(12)
C14 0.0334(14) 0.0169(12) 0.0212(14) 0.0018(10) 0.0113(11) -0.0008(10)
C22 0.0280(13) 0.0251(13) 0.0245(14) -0.0046(11) 0.0067(11) -0.0030(11)
B7 0.0275(14) 0.0136(13) 0.0252(15) -0.0030(11) 0.0128(12) 0.0001(11)
C19 0.0339(14) 0.0365(15) 0.0238(15) 0.0007(12) 0.0046(11) -0.0042(12)
C23 0.0514(17) 0.0199(14) 0.0354(16) -0.0062(12) 0.0132(14) 0.0028(12)
C24 0.072(2) 0.0164(13) 0.0483(19) -0.0030(13) 0.0298(16) -0.0059(14)
C15 0.0484(18) 0.0494(18) 0.0408(18) 0.0193(15) 0.0254(14) 0.0186(15)
C18 0.058(2) 0.0535(19) 0.0275(17) 0.0101(14) 0.0007(14) -0.0045(16)
C17 0.095(3) 0.058(2) 0.0227(17) 0.0099(15) 0.0197(18) 0.007(2)
C16 0.084(3) 0.063(2) 0.047(2) 0.0160(18) 0.046(2) 0.024(2)
C10 0.0347(15) 0.0223(14) 0.0467(18) -0.0090(13) 0.0218(13) -0.0023(12)
C8 0.0289(14) 0.0339(15) 0.0257(15) -0.0058(12) 0.0069(11) -0.0032(12)
_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
C1S C2S 1.382(11) 3_656 ?
C1S C2S 1.425(11) . ?
C2S C2S 0.931(15) 3_656 ?
C2S O1S 1.157(9) . ?
C2S C1S 1.382(11) 3_656 ?
P1 C27 1.750(2) . ?
P1 C26 1.792(2) . ?
P1 C20 1.797(2) . ?
P1 C14 1.799(2) . ?
P2 C28 1.765(2) . ?
P2 C13 1.794(2) . ?
P2 C2 1.801(2) . ?
P2 C7 1.806(2) . ?
C28 B1 1.620(3) . ?
C28 B3 1.673(3) . ?
C28 B7 1.722(3) . ?
C28 B8 1.725(3) . ?
C27 B1 1.628(3) . ?
C27 B2 1.667(3) . ?
C27 B4 1.721(3) . ?
C27 B5 1.722(3) . ?
C2 C1 1.389(3) . ?
C2 C3 1.395(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.394(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
B3 B2 1.713(4) . ?
B3 B7 1.786(4) . ?
B3 B6 1.797(4) . ?
B3 H3B 1.13(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B2 B6 1.790(4) . ?
B2 B5 1.795(4) . ?
B2 H2B 1.10(2) . ?
B4 B8 1.747(4) . ?
B4 B9 1.769(4) . ?
B4 B1 1.799(4) . ?
B4 B5 1.813(4) . ?
B4 H4 1.1200 . ?
C6 C1 1.380(3) . ?
C6 C5 1.378(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.374(3) . ?
C5 H5 0.9500 . ?
B1 B8 1.798(4) . ?
B1 H1B 1.09(2) . ?
C11 C10 1.384(4) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C20 C21 1.386(3) . ?
C20 C25 1.402(3) . ?
B6 B7 1.753(4) . ?
B6 B5 1.758(4) . ?
B6 B9 1.798(4) . ?
B6 H6A 1.1200 . ?
B8 B9 1.765(4) . ?
B8 B7 1.799(4) . ?
B8 H8 1.1200 . ?
C1 H1 0.9500 . ?
C25 C24 1.374(4) . ?
C25 H25 0.9500 . ?
C9 C8 1.377(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
B9 B5 1.780(4) . ?
B9 B7 1.788(4) . ?
B9 H9A 1.1200 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C4 H4A 0.9500 . ?
C12 H12 0.9500 . ?
B5 H5A 1.1200 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 C15 1.380(3) . ?
C14 C19 1.389(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
B7 H7 1.1200 . ?
C19 C18 1.377(4) . ?
C19 H19 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C18 C17 1.370(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.362(5) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C8 H8A 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2S C1S C2S 38.7(6) 3_656 . ?
C2S C2S O1S 175.9(17) 3_656 . ?
C2S C2S C1S 73.2(11) 3_656 3_656 ?
O1S C2S C1S 108.5(9) . 3_656 ?
C2S C2S C1S 68.1(11) 3_656 . ?
O1S C2S C1S 110.1(8) . . ?
C1S C2S C1S 141.3(6) 3_656 . ?
C27 P1 C26 112.24(12) . . ?
C27 P1 C20 109.39(11) . . ?
C26 P1 C20 106.85(12) . . ?
C27 P1 C14 113.66(11) . . ?
C26 P1 C14 108.23(12) . . ?
C20 P1 C14 106.07(11) . . ?
C28 P2 C13 111.31(11) . . ?
C28 P2 C2 111.48(10) . . ?
C13 P2 C2 107.98(11) . . ?
C28 P2 C7 111.44(10) . . ?
C13 P2 C7 106.19(12) . . ?
C2 P2 C7 108.22(10) . . ?
B1 C28 B3 109.88(18) . . ?
B1 C28 B7 114.60(18) . . ?
B3 C28 B7 63.45(15) . . ?
B1 C28 B8 64.94(15) . . ?
B3 C28 B8 114.90(18) . . ?
B7 C28 B8 62.91(15) . . ?
B1 C28 P2 118.85(16) . . ?
B3 C28 P2 121.00(15) . . ?
B7 C28 P2 117.04(15) . . ?
B8 C28 P2 114.59(15) . . ?
B1 C27 B2 109.91(18) . . ?
B1 C27 B4 64.91(15) . . ?
B2 C27 B4 115.74(18) . . ?
B1 C27 B5 115.19(18) . . ?
B2 C27 B5 63.92(14) . . ?
B4 C27 B5 63.53(15) . . ?
B1 C27 P1 118.77(16) . . ?
B2 C27 P1 118.12(16) . . ?
B4 C27 P1 118.12(15) . . ?
B5 C27 P1 118.75(15) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 P2 119.90(17) . . ?
C3 C2 P2 120.79(17) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P2 119.83(19) . . ?
C12 C7 P2 121.51(18) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C28 B3 B2 105.77(18) . . ?
C28 B3 B7 59.60(14) . . ?
B2 B3 B7 108.32(18) . . ?
C28 B3 B6 105.03(17) . . ?
B2 B3 B6 61.29(15) . . ?
B7 B3 B6 58.60(15) . . ?
C28 B3 H3B 119.9(11) . . ?
B2 B3 H3B 129.1(11) . . ?
B7 B3 H3B 113.3(11) . . ?
B6 B3 H3B 120.5(11) . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 B2 B3 105.81(19) . . ?
C27 B2 B6 104.90(18) . . ?
B3 B2 B6 61.67(15) . . ?
C27 B2 B5 59.52(14) . . ?
B3 B2 B5 108.90(19) . . ?
B6 B2 B5 58.72(14) . . ?
C27 B2 H2B 120.1(12) . . ?
B3 B2 H2B 127.6(12) . . ?
B6 B2 H2B 121.9(12) . . ?
B5 B2 H2B 115.1(12) . . ?
C27 B4 B8 104.53(18) . . ?
C27 B4 B9 104.31(18) . . ?
B8 B4 B9 60.26(16) . . ?
C27 B4 B1 55.03(13) . . ?
B8 B4 B1 60.90(15) . . ?
B9 B4 B1 106.10(18) . . ?
C27 B4 B5 58.25(14) . . ?
B8 B4 B5 107.56(19) . . ?
B9 B4 B5 59.60(15) . . ?
B1 B4 B5 103.10(17) . . ?
C27 B4 H4 125.6 . . ?
B8 B4 H4 121.3 . . ?
B9 B4 H4 122.5 . . ?
B1 B4 H4 124.4 . . ?
B5 B4 H4 123.1 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C28 B1 C27 107.64(19) . . ?
C28 B1 B4 107.09(19) . . ?
C27 B1 B4 60.06(14) . . ?
C28 B1 B8 60.35(14) . . ?
C27 B1 B8 106.31(19) . . ?
B4 B1 B8 58.13(14) . . ?
C28 B1 H1B 122.4(12) . . ?
C27 B1 H1B 123.7(12) . . ?
B4 B1 H1B 119.5(11) . . ?
B8 B1 H1B 119.3(11) . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C21 C20 C25 119.5(2) . . ?
C21 C20 P1 121.61(18) . . ?
C25 C20 P1 118.85(18) . . ?
B7 B6 B5 108.8(2) . . ?
B7 B6 B2 106.34(19) . . ?
B5 B6 B2 60.76(14) . . ?
B7 B6 B3 60.39(15) . . ?
B5 B6 B3 106.81(18) . . ?
B2 B6 B3 57.04(14) . . ?
B7 B6 B9 60.45(15) . . ?
B5 B6 B9 60.07(15) . . ?
B2 B6 B9 107.32(19) . . ?
B3 B6 B9 107.49(19) . . ?
B7 B6 H6A 121.4 . . ?
B5 B6 H6A 121.2 . . ?
B2 B6 H6A 123.2 . . ?
B3 B6 H6A 123.0 . . ?
B9 B6 H6A 121.7 . . ?
C28 B8 B4 104.85(18) . . ?
C28 B8 B9 105.19(19) . . ?
B4 B8 B9 60.47(16) . . ?
C28 B8 B1 54.71(13) . . ?
B4 B8 B1 60.97(15) . . ?
B9 B8 B1 106.31(19) . . ?
C28 B8 B7 58.46(14) . . ?
B4 B8 B7 108.2(2) . . ?
B9 B8 B7 60.23(15) . . ?
B1 B8 B7 102.91(18) . . ?
C28 B8 H8 125.3 . . ?
B4 B8 H8 121.0 . . ?
B9 B8 H8 121.9 . . ?
B1 B8 H8 124.7 . . ?
B7 B8 H8 122.9 . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
B8 B9 B4 59.26(16) . . ?
B8 B9 B5 108.22(19) . . ?
B4 B9 B5 61.42(15) . . ?
B8 B9 B7 60.81(15) . . ?
B4 B9 B7 107.68(19) . . ?
B5 B9 B7 106.29(19) . . ?
B8 B9 B6 107.34(18) . . ?
B4 B9 B6 107.72(18) . . ?
B5 B9 B6 58.83(15) . . ?
B7 B9 B6 58.53(15) . . ?
B8 B9 H9A 121.6 . . ?
B4 B9 H9A 121.4 . . ?
B5 B9 H9A 121.9 . . ?
B7 B9 H9A 122.5 . . ?
B6 B9 H9A 122.8 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C27 B5 B6 104.03(17) . . ?
C27 B5 B9 103.82(18) . . ?
B6 B5 B9 61.10(16) . . ?
C27 B5 B2 56.57(13) . . ?
B6 B5 B2 60.52(14) . . ?
B9 B5 B2 107.92(18) . . ?
C27 B5 B4 58.23(14) . . ?
B6 B5 B4 107.59(19) . . ?
B9 B5 B4 58.99(15) . . ?
B2 B5 B4 105.43(18) . . ?
C27 B5 H5A 125.9 . . ?
B6 B5 H5A 121.7 . . ?
B9 B5 H5A 122.2 . . ?
B2 B5 H5A 122.6 . . ?
B4 B5 H5A 122.7 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 P1 121.6(2) . . ?
C19 C14 P1 119.42(18) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C28 B7 B6 104.86(18) . . ?
C28 B7 B9 104.34(18) . . ?
B6 B7 B9 61.02(15) . . ?
C28 B7 B3 56.95(13) . . ?
B6 B7 B3 61.01(15) . . ?
B9 B7 B3 108.40(18) . . ?
C28 B7 B8 58.63(14) . . ?
B6 B7 B8 107.84(18) . . ?
B9 B7 B8 58.96(15) . . ?
B3 B7 B8 106.11(18) . . ?
C28 B7 H7 125.3 . . ?
B6 B7 H7 121.4 . . ?
B9 B7 H7 122.1 . . ?
B3 B7 H7 122.1 . . ?
B8 B7 H7 122.5 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
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
C2S C1S C2S O1S -176.0(17) 3_656 . . . ?
C2S C1S C2S C1S 0.000(2) 3_656 . . 3_656 ?
C13 P2 C28 B1 -39.8(2) . . . . ?
C2 P2 C28 B1 -160.46(16) . . . . ?
C7 P2 C28 B1 78.51(19) . . . . ?
C13 P2 C28 B3 178.55(17) . . . . ?
C2 P2 C28 B3 57.91(19) . . . . ?
C7 P2 C28 B3 -63.12(19) . . . . ?
C13 P2 C28 B7 104.73(18) . . . . ?
C2 P2 C28 B7 -15.90(19) . . . . ?
C7 P2 C28 B7 -136.93(16) . . . . ?
C13 P2 C28 B8 33.9(2) . . . . ?
C2 P2 C28 B8 -86.71(18) . . . . ?
C7 P2 C28 B8 152.26(16) . . . . ?
C26 P1 C27 B1 45.9(2) . . . . ?
C20 P1 C27 B1 -72.49(19) . . . . ?
C14 P1 C27 B1 169.17(16) . . . . ?
C26 P1 C27 B2 -176.85(17) . . . . ?
C20 P1 C27 B2 64.73(19) . . . . ?
C14 P1 C27 B2 -53.6(2) . . . . ?
C26 P1 C27 B4 -29.3(2) . . . . ?
C20 P1 C27 B4 -147.72(17) . . . . ?
C14 P1 C27 B4 93.95(19) . . . . ?
C26 P1 C27 B5 -102.83(19) . . . . ?
C20 P1 C27 B5 138.74(16) . . . . ?
C14 P1 C27 B5 20.4(2) . . . . ?
C28 P2 C2 C1 -74.8(2) . . . . ?
C13 P2 C2 C1 162.61(18) . . . . ?
C7 P2 C2 C1 48.1(2) . . . . ?
C28 P2 C2 C3 101.5(2) . . . . ?
C13 P2 C2 C3 -21.0(2) . . . . ?
C7 P2 C2 C3 -135.57(19) . . . . ?
C28 P2 C7 C8 -143.44(19) . . . . ?
C13 P2 C7 C8 -22.1(2) . . . . ?
C2 P2 C7 C8 93.6(2) . . . . ?
C28 P2 C7 C12 38.8(2) . . . . ?
C13 P2 C7 C12 160.16(19) . . . . ?
C2 P2 C7 C12 -84.1(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
P2 C2 C3 C4 -176.02(18) . . . . ?
B1 C28 B3 B2 6.0(2) . . . . ?
B7 C28 B3 B2 -102.30(19) . . . . ?
B8 C28 B3 B2 -64.8(2) . . . . ?
P2 C28 B3 B2 150.68(16) . . . . ?
B1 C28 B3 B7 108.31(19) . . . . ?
B8 C28 B3 B7 37.50(18) . . . . ?
P2 C28 B3 B7 -107.01(18) . . . . ?
B1 C28 B3 B6 69.8(2) . . . . ?
B7 C28 B3 B6 -38.47(16) . . . . ?
B8 C28 B3 B6 -1.0(2) . . . . ?
P2 C28 B3 B6 -145.49(16) . . . . ?
B1 C27 B2 B3 -6.1(2) . . . . ?
B4 C27 B2 B3 64.8(2) . . . . ?
B5 C27 B2 B3 102.94(19) . . . . ?
P1 C27 B2 B3 -146.85(16) . . . . ?
B1 C27 B2 B6 -70.3(2) . . . . ?
B4 C27 B2 B6 0.6(2) . . . . ?
B5 C27 B2 B6 38.73(17) . . . . ?
P1 C27 B2 B6 148.94(16) . . . . ?
B1 C27 B2 B5 -109.1(2) . . . . ?
B4 C27 B2 B5 -38.09(19) . . . . ?
P1 C27 B2 B5 110.21(18) . . . . ?
C28 B3 B2 C27 0.1(2) . . . . ?
B7 B3 B2 C27 -62.5(2) . . . . ?
B6 B3 B2 C27 -98.68(19) . . . . ?
C28 B3 B2 B6 98.78(19) . . . . ?
B7 B3 B2 B6 36.19(18) . . . . ?
C28 B3 B2 B5 62.7(2) . . . . ?
B7 B3 B2 B5 0.1(2) . . . . ?
B6 B3 B2 B5 -36.09(17) . . . . ?
B1 C27 B4 B8 37.40(18) . . . . ?
B2 C27 B4 B8 -63.7(2) . . . . ?
B5 C27 B4 B8 -101.9(2) . . . . ?
P1 C27 B4 B8 148.04(17) . . . . ?
B1 C27 B4 B9 99.8(2) . . . . ?
B2 C27 B4 B9 -1.2(2) . . . . ?
B5 C27 B4 B9 -39.46(17) . . . . ?
P1 C27 B4 B9 -149.53(16) . . . . ?
B2 C27 B4 B1 -101.1(2) . . . . ?
B5 C27 B4 B1 -139.30(19) . . . . ?
P1 C27 B4 B1 110.63(19) . . . . ?
B1 C27 B4 B5 139.30(18) . . . . ?
B2 C27 B4 B5 38.25(18) . . . . ?
P1 C27 B4 B5 -110.06(18) . . . . ?
C1 C6 C5 C4 -0.5(4) . . . . ?
B3 C28 B1 C27 -9.9(2) . . . . ?
B7 C28 B1 C27 59.2(2) . . . . ?
B8 C28 B1 C27 99.1(2) . . . . ?
P2 C28 B1 C27 -155.43(15) . . . . ?
B3 C28 B1 B4 -73.1(2) . . . . ?
B7 C28 B1 B4 -4.1(3) . . . . ?
B8 C28 B1 B4 35.85(18) . . . . ?
P2 C28 B1 B4 141.33(16) . . . . ?
B3 C28 B1 B8 -108.98(19) . . . . ?
B7 C28 B1 B8 -39.91(19) . . . . ?
P2 C28 B1 B8 105.48(19) . . . . ?
B2 C27 B1 C28 10.0(2) . . . . ?
B4 C27 B1 C28 -99.9(2) . . . . ?
B5 C27 B1 C28 -59.8(2) . . . . ?
P1 C27 B1 C28 150.39(15) . . . . ?
B2 C27 B1 B4 109.90(19) . . . . ?
B5 C27 B1 B4 40.17(18) . . . . ?
P1 C27 B1 B4 -109.67(18) . . . . ?
B2 C27 B1 B8 73.4(2) . . . . ?
B4 C27 B1 B8 -36.54(17) . . . . ?
B5 C27 B1 B8 3.6(2) . . . . ?
P1 C27 B1 B8 -146.21(16) . . . . ?
C27 B4 B1 C28 100.9(2) . . . . ?
B8 B4 B1 C28 -36.82(18) . . . . ?
B9 B4 B1 C28 4.5(2) . . . . ?
B5 B4 B1 C28 66.2(2) . . . . ?
B8 B4 B1 C27 -137.7(2) . . . . ?
B9 B4 B1 C27 -96.4(2) . . . . ?
B5 B4 B1 C27 -34.70(16) . . . . ?
C27 B4 B1 B8 137.7(2) . . . . ?
B9 B4 B1 B8 41.28(18) . . . . ?
B5 B4 B1 B8 103.0(2) . . . . ?
C27 P1 C20 C21 5.6(2) . . . . ?
C26 P1 C20 C21 -116.2(2) . . . . ?
C14 P1 C20 C21 128.5(2) . . . . ?
C27 P1 C20 C25 -174.2(2) . . . . ?
C26 P1 C20 C25 64.0(2) . . . . ?
C14 P1 C20 C25 -51.3(2) . . . . ?
C27 B2 B6 B7 63.7(2) . . . . ?
B3 B2 B6 B7 -36.51(17) . . . . ?
B5 B2 B6 B7 102.8(2) . . . . ?
C27 B2 B6 B5 -39.11(17) . . . . ?
B3 B2 B6 B5 -139.3(2) . . . . ?
C27 B2 B6 B3 100.18(19) . . . . ?
B5 B2 B6 B3 139.3(2) . . . . ?
C27 B2 B6 B9 0.2(2) . . . . ?
B3 B2 B6 B9 -100.0(2) . . . . ?
B5 B2 B6 B9 39.33(17) . . . . ?
C28 B3 B6 B7 38.95(17) . . . . ?
B2 B3 B6 B7 139.0(2) . . . . ?
C28 B3 B6 B5 -63.5(2) . . . . ?
B2 B3 B6 B5 36.48(18) . . . . ?
B7 B3 B6 B5 -102.5(2) . . . . ?
C28 B3 B6 B2 -100.01(19) . . . . ?
B7 B3 B6 B2 -139.0(2) . . . . ?
C28 B3 B6 B9 -0.4(2) . . . . ?
B2 B3 B6 B9 99.7(2) . . . . ?
B7 B3 B6 B9 -39.30(17) . . . . ?
B1 C28 B8 B4 -36.60(19) . . . . ?
B3 C28 B8 B4 64.7(2) . . . . ?
B7 C28 B8 B4 102.5(2) . . . . ?
P2 C28 B8 B4 -148.43(17) . . . . ?
B1 C28 B8 B9 -99.5(2) . . . . ?
B3 C28 B8 B9 1.9(2) . . . . ?
B7 C28 B8 B9 39.61(17) . . . . ?
P2 C28 B8 B9 148.72(16) . . . . ?
B3 C28 B8 B1 101.3(2) . . . . ?
B7 C28 B8 B1 139.06(19) . . . . ?
P2 C28 B8 B1 -111.82(18) . . . . ?
B1 C28 B8 B7 -139.06(19) . . . . ?
B3 C28 B8 B7 -37.71(18) . . . . ?
P2 C28 B8 B7 109.11(18) . . . . ?
C27 B4 B8 C28 -0.9(2) . . . . ?
B9 B4 B8 C28 -99.3(2) . . . . ?
B1 B4 B8 C28 33.82(17) . . . . ?
B5 B4 B8 C28 -61.7(2) . . . . ?
C27 B4 B8 B9 98.4(2) . . . . ?
B1 B4 B8 B9 133.11(19) . . . . ?
B5 B4 B8 B9 37.61(17) . . . . ?
C27 B4 B8 B1 -34.72(17) . . . . ?
B9 B4 B8 B1 -133.11(19) . . . . ?
B5 B4 B8 B1 -95.50(19) . . . . ?
C27 B4 B8 B7 60.3(2) . . . . ?
B9 B4 B8 B7 -38.14(18) . . . . ?
B1 B4 B8 B7 94.97(19) . . . . ?
B5 B4 B8 B7 -0.5(2) . . . . ?
C27 B1 B8 C28 -101.35(19) . . . . ?
B4 B1 B8 C28 -138.8(2) . . . . ?
C28 B1 B8 B4 138.8(2) . . . . ?
C27 B1 B8 B4 37.41(17) . . . . ?
C28 B1 B8 B9 97.3(2) . . . . ?
C27 B1 B8 B9 -4.0(2) . . . . ?
B4 B1 B8 B9 -41.44(17) . . . . ?
C28 B1 B8 B7 34.95(16) . . . . ?
C27 B1 B8 B7 -66.4(2) . . . . ?
B4 B1 B8 B7 -103.8(2) . . . . ?
C5 C6 C1 C2 0.4(4) . . . . ?
C3 C2 C1 C6 -0.4(3) . . . . ?
P2 C2 C1 C6 176.05(17) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
P1 C20 C25 C24 179.7(2) . . . . ?
C28 B8 B9 B4 98.71(19) . . . . ?
B1 B8 B9 B4 41.69(17) . . . . ?
B7 B8 B9 B4 137.47(19) . . . . ?
C28 B8 B9 B5 60.1(2) . . . . ?
B4 B8 B9 B5 -38.59(18) . . . . ?
B1 B8 B9 B5 3.1(2) . . . . ?
B7 B8 B9 B5 98.9(2) . . . . ?
C28 B8 B9 B7 -38.75(16) . . . . ?
B4 B8 B9 B7 -137.47(19) . . . . ?
B1 B8 B9 B7 -95.78(19) . . . . ?
C28 B8 B9 B6 -2.0(2) . . . . ?
B4 B8 B9 B6 -100.7(2) . . . . ?
B1 B8 B9 B6 -59.0(2) . . . . ?
B7 B8 B9 B6 36.79(17) . . . . ?
C27 B4 B9 B8 -98.77(19) . . . . ?
B1 B4 B9 B8 -41.60(17) . . . . ?
B5 B4 B9 B8 -137.57(19) . . . . ?
C27 B4 B9 B5 38.80(16) . . . . ?
B8 B4 B9 B5 137.57(19) . . . . ?
B1 B4 B9 B5 95.97(19) . . . . ?
C27 B4 B9 B7 -60.5(2) . . . . ?
B8 B4 B9 B7 38.28(18) . . . . ?
B1 B4 B9 B7 -3.3(2) . . . . ?
B5 B4 B9 B7 -99.3(2) . . . . ?
C27 B4 B9 B6 1.3(2) . . . . ?
B8 B4 B9 B6 100.0(2) . . . . ?
B1 B4 B9 B6 58.4(2) . . . . ?
B5 B4 B9 B6 -37.55(17) . . . . ?
B7 B6 B9 B8 -37.80(18) . . . . ?
B5 B6 B9 B8 101.2(2) . . . . ?
B2 B6 B9 B8 61.5(2) . . . . ?
B3 B6 B9 B8 1.5(2) . . . . ?
B7 B6 B9 B4 -100.3(2) . . . . ?
B5 B6 B9 B4 38.71(18) . . . . ?
B2 B6 B9 B4 -0.9(2) . . . . ?
B3 B6 B9 B4 -61.0(2) . . . . ?
B7 B6 B9 B5 -138.98(19) . . . . ?
B2 B6 B9 B5 -39.65(17) . . . . ?
B3 B6 B9 B5 -99.71(19) . . . . ?
B5 B6 B9 B7 138.98(19) . . . . ?
B2 B6 B9 B7 99.3(2) . . . . ?
B3 B6 B9 B7 39.27(17) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
P1 C20 C21 C22 -179.74(18) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
P2 C7 C12 C11 177.53(18) . . . . ?
B1 C27 B5 B6 61.5(2) . . . . ?
B2 C27 B5 B6 -39.40(17) . . . . ?
B4 C27 B5 B6 102.22(19) . . . . ?
P1 C27 B5 B6 -148.68(16) . . . . ?
B1 C27 B5 B9 -1.7(2) . . . . ?
B2 C27 B5 B9 -102.56(19) . . . . ?
B4 C27 B5 B9 39.07(17) . . . . ?
P1 C27 B5 B9 148.17(16) . . . . ?
B1 C27 B5 B2 100.9(2) . . . . ?
B4 C27 B5 B2 141.62(19) . . . . ?
P1 C27 B5 B2 -109.27(18) . . . . ?
B1 C27 B5 B4 -40.74(18) . . . . ?
B2 C27 B5 B4 -141.62(19) . . . . ?
P1 C27 B5 B4 109.11(18) . . . . ?
B7 B6 B5 C27 -61.1(2) . . . . ?
B2 B6 B5 C27 37.48(16) . . . . ?
B3 B6 B5 C27 2.6(2) . . . . ?
B9 B6 B5 C27 -98.24(19) . . . . ?
B7 B6 B5 B9 37.10(18) . . . . ?
B2 B6 B5 B9 135.72(19) . . . . ?
B3 B6 B5 B9 100.9(2) . . . . ?
B7 B6 B5 B2 -98.6(2) . . . . ?
B3 B6 B5 B2 -34.87(17) . . . . ?
B9 B6 B5 B2 -135.72(19) . . . . ?
B7 B6 B5 B4 -0.5(2) . . . . ?
B2 B6 B5 B4 98.13(19) . . . . ?
B3 B6 B5 B4 63.3(2) . . . . ?
B9 B6 B5 B4 -37.59(17) . . . . ?
B8 B9 B5 C27 -1.1(2) . . . . ?
B4 B9 B5 C27 -38.69(16) . . . . ?
B7 B9 B5 C27 62.9(2) . . . . ?
B6 B9 B5 C27 98.59(18) . . . . ?
B8 B9 B5 B6 -99.7(2) . . . . ?
B4 B9 B5 B6 -137.28(19) . . . . ?
B7 B9 B5 B6 -35.68(18) . . . . ?
B8 B9 B5 B2 -60.0(2) . . . . ?
B4 B9 B5 B2 -97.58(19) . . . . ?
B7 B9 B5 B2 4.0(2) . . . . ?
B6 B9 B5 B2 39.70(17) . . . . ?
B8 B9 B5 B4 37.62(18) . . . . ?
B7 B9 B5 B4 101.6(2) . . . . ?
B6 B9 B5 B4 137.28(19) . . . . ?
B3 B2 B5 C27 -97.6(2) . . . . ?
B6 B2 B5 C27 -134.97(19) . . . . ?
C27 B2 B5 B6 134.97(19) . . . . ?
B3 B2 B5 B6 37.35(18) . . . . ?
C27 B2 B5 B9 95.0(2) . . . . ?
B3 B2 B5 B9 -2.6(2) . . . . ?
B6 B2 B5 B9 -39.97(18) . . . . ?
C27 B2 B5 B4 33.20(16) . . . . ?
B3 B2 B5 B4 -64.4(2) . . . . ?
B6 B2 B5 B4 -101.77(19) . . . . ?
B8 B4 B5 C27 96.52(19) . . . . ?
B9 B4 B5 C27 134.44(18) . . . . ?
B1 B4 B5 C27 33.27(15) . . . . ?
C27 B4 B5 B6 -95.90(18) . . . . ?
B8 B4 B5 B6 0.6(2) . . . . ?
B9 B4 B5 B6 38.54(17) . . . . ?
B1 B4 B5 B6 -62.6(2) . . . . ?
C27 B4 B5 B9 -134.44(18) . . . . ?
B8 B4 B5 B9 -37.91(17) . . . . ?
B1 B4 B5 B9 -101.17(19) . . . . ?
C27 B4 B5 B2 -32.51(15) . . . . ?
B8 B4 B5 B2 64.0(2) . . . . ?
B9 B4 B5 B2 101.92(19) . . . . ?
B1 B4 B5 B2 0.8(2) . . . . ?
C27 P1 C14 C15 -91.9(2) . . . . ?
C26 P1 C14 C15 33.5(3) . . . . ?
C20 P1 C14 C15 147.9(2) . . . . ?
C27 P1 C14 C19 85.1(2) . . . . ?
C26 P1 C14 C19 -149.5(2) . . . . ?
C20 P1 C14 C19 -35.2(2) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
B1 C28 B7 B6 -61.3(2) . . . . ?
B3 C28 B7 B6 39.57(17) . . . . ?
B8 C28 B7 B6 -102.10(19) . . . . ?
P2 C28 B7 B6 152.61(15) . . . . ?
B1 C28 B7 B9 1.9(3) . . . . ?
B3 C28 B7 B9 102.8(2) . . . . ?
B8 C28 B7 B9 -38.82(17) . . . . ?
P2 C28 B7 B9 -144.11(16) . . . . ?
B1 C28 B7 B3 -100.9(2) . . . . ?
B8 C28 B7 B3 -141.67(19) . . . . ?
P2 C28 B7 B3 113.04(18) . . . . ?
B1 C28 B7 B8 40.75(19) . . . . ?
B3 C28 B7 B8 141.67(19) . . . . ?
P2 C28 B7 B8 -105.29(18) . . . . ?
B5 B6 B7 C28 61.5(2) . . . . ?
B2 B6 B7 C28 -2.6(2) . . . . ?
B3 B6 B7 C28 -37.62(16) . . . . ?
B9 B6 B7 C28 98.39(19) . . . . ?
B5 B6 B7 B9 -36.94(18) . . . . ?
B2 B6 B7 B9 -101.0(2) . . . . ?
B3 B6 B7 B9 -136.01(19) . . . . ?
B5 B6 B7 B3 99.07(19) . . . . ?
B2 B6 B7 B3 35.04(17) . . . . ?
B9 B6 B7 B3 136.01(19) . . . . ?
B5 B6 B7 B8 0.2(2) . . . . ?
B2 B6 B7 B8 -63.9(2) . . . . ?
B3 B6 B7 B8 -98.91(19) . . . . ?
B9 B6 B7 B8 37.10(17) . . . . ?
B8 B9 B7 C28 38.66(17) . . . . ?
B4 B9 B7 C28 1.1(2) . . . . ?
B5 B9 B7 C28 -63.5(2) . . . . ?
B6 B9 B7 C28 -99.26(19) . . . . ?
B8 B9 B7 B6 137.92(19) . . . . ?
B4 B9 B7 B6 100.3(2) . . . . ?
B5 B9 B7 B6 35.81(18) . . . . ?
B8 B9 B7 B3 98.1(2) . . . . ?
B4 B9 B7 B3 60.5(2) . . . . ?
B5 B9 B7 B3 -4.0(2) . . . . ?
B6 B9 B7 B3 -39.81(18) . . . . ?
B4 B9 B7 B8 -37.58(18) . . . . ?
B5 B9 B7 B8 -102.1(2) . . . . ?
B6 B9 B7 B8 -137.92(19) . . . . ?
B2 B3 B7 C28 97.91(19) . . . . ?
B6 B3 B7 C28 135.26(18) . . . . ?
C28 B3 B7 B6 -135.26(18) . . . . ?
B2 B3 B7 B6 -37.35(18) . . . . ?
C28 B3 B7 B9 -95.4(2) . . . . ?
B2 B3 B7 B9 2.5(2) . . . . ?
B6 B3 B7 B9 39.81(18) . . . . ?
C28 B3 B7 B8 -33.45(16) . . . . ?
B2 B3 B7 B8 64.5(2) . . . . ?
B6 B3 B7 B8 101.81(19) . . . . ?
B4 B8 B7 C28 -96.61(19) . . . . ?
B9 B8 B7 C28 -134.86(19) . . . . ?
B1 B8 B7 C28 -33.28(16) . . . . ?
C28 B8 B7 B6 96.85(19) . . . . ?
B4 B8 B7 B6 0.2(2) . . . . ?
B9 B8 B7 B6 -38.01(18) . . . . ?
B1 B8 B7 B6 63.6(2) . . . . ?
C28 B8 B7 B9 134.86(19) . . . . ?
B4 B8 B7 B9 38.25(18) . . . . ?
B1 B8 B7 B9 101.6(2) . . . . ?
C28 B8 B7 B3 32.76(16) . . . . ?
B4 B8 B7 B3 -63.9(2) . . . . ?
B9 B8 B7 B3 -102.1(2) . . . . ?
B1 B8 B7 B3 -0.5(2) . . . . ?
C15 C14 C19 C18 0.1(4) . . . . ?
P1 C14 C19 C18 -177.0(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C20 C25 C24 C23 -0.1(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C19 C14 C15 C16 -1.3(4) . . . . ?
P1 C14 C15 C16 175.7(2) . . . . ?
C14 C19 C18 C17 1.0(4) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C18 C17 C16 C15 -0.4(6) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C10 C9 C8 C7 0.9(4) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
P2 C7 C8 C9 -178.45(19) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052