data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. M. A. Beckett
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C24 H28 B3 P'
_chemical_formula_weight          379.86
 
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            tetragonal
_symmetry_space_group_name_H-M    I-4
_symmetry_space_group_name_hall   'I-4'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 
_cell_length_a                    27.593(2)
_cell_length_b                    27.593(2)
_cell_length_c                    7.0313(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      5353.4(7)
_cell_formula_units_Z             10
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     3620
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Rod
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.178
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2020
_exptl_absorpt_coefficient_mu     0.135
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9454
_exptl_absorpt_correction_T_max   0.9893
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15012
_diffrn_reflns_av_R_equivalents   0.0862
_diffrn_reflns_av_sigmaI/netI     0.1024
_diffrn_reflns_limit_h_min        -35
_diffrn_reflns_limit_h_max        35
_diffrn_reflns_limit_k_min        -33
_diffrn_reflns_limit_k_max        35
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5893
_reflns_number_gt                 4575
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.116(11)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.2(2)
_refine_ls_number_reflns          5893
_refine_ls_number_parameters      368
_refine_ls_number_restraints      362
_refine_ls_R_factor_all           0.1533
_refine_ls_R_factor_gt            0.1292
_refine_ls_wR_factor_ref          0.3675
_refine_ls_wR_factor_gt           0.3403
_refine_ls_goodness_of_fit_ref    1.404
_refine_ls_restrained_S_all       1.385
_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
C1 C 0.70570(17) 0.65594(14) 0.0985(6) 0.0397(11) Uani 1 1 d U . .
C2 C 0.74225(18) 0.65366(16) -0.0372(7) 0.0493(13) Uani 1 1 d U . .
H2 H 0.7620 0.6255 -0.0459 0.059 Uiso 1 1 calc R . .
C3 C 0.7501(2) 0.69219(16) -0.1597(7) 0.0544(13) Uani 1 1 d U . .
H3 H 0.7758 0.6911 -0.2492 0.065 Uiso 1 1 calc R . .
C4 C 0.7192(2) 0.73338(17) -0.1505(7) 0.0562(14) Uani 1 1 d U . .
H4 H 0.7237 0.7594 -0.2372 0.067 Uiso 1 1 calc R . .
C5 C 0.68306(19) 0.73592(16) -0.0182(7) 0.0511(13) Uani 1 1 d U . .
H5 H 0.6632 0.7640 -0.0112 0.061 Uiso 1 1 calc R . .
C6 C 0.67520(17) 0.69698(15) 0.1079(7) 0.0448(12) Uani 1 1 d U . .
H6 H 0.6496 0.6983 0.1983 0.054 Uiso 1 1 calc R . .
C7 C 0.64563(17) 0.61300(17) 0.4010(6) 0.0443(11) Uani 1 1 d U . .
C8 C 0.64694(17) 0.65067(18) 0.5335(7) 0.0480(12) Uani 1 1 d U . .
H8 H 0.6745 0.6712 0.5410 0.058 Uiso 1 1 calc R . .
C9 C 0.60770(18) 0.6580(2) 0.6547(8) 0.0613(15) Uani 1 1 d U . .
H9 H 0.6081 0.6843 0.7421 0.074 Uiso 1 1 calc R . .
C10 C 0.5677(2) 0.6268(2) 0.6480(9) 0.0724(17) Uani 1 1 d U . .
H10 H 0.5408 0.6318 0.7303 0.087 Uiso 1 1 calc R . .
C11 C 0.5675(2) 0.5885(2) 0.5208(9) 0.0734(17) Uani 1 1 d U . .
H11 H 0.5411 0.5664 0.5208 0.088 Uiso 1 1 calc R . .
C12 C 0.6050(2) 0.58183(19) 0.3941(8) 0.0599(14) Uani 1 1 d U . .
H12 H 0.6035 0.5565 0.3028 0.072 Uiso 1 1 calc R . .
C13 C 0.69078(19) 0.55275(15) 0.1009(6) 0.0478(13) Uani 1 1 d U . .
C14 C 0.6530(2) 0.55373(18) -0.0327(8) 0.0696(18) Uani 1 1 d U . .
H14 H 0.6323 0.5811 -0.0421 0.083 Uiso 1 1 calc R . .
C15 C 0.6467(3) 0.51438(18) -0.1497(8) 0.079(2) Uani 1 1 d U . .
H15 H 0.6203 0.5142 -0.2366 0.095 Uiso 1 1 calc R . .
C16 C 0.6787(2) 0.47381(17) -0.1437(8) 0.0688(18) Uani 1 1 d U . .
H16 H 0.6748 0.4474 -0.2291 0.083 Uiso 1 1 calc R . .
C17 C 0.7155(2) 0.47376(15) -0.0112(7) 0.0547(15) Uani 1 1 d U . .
H17 H 0.7364 0.4465 -0.0034 0.066 Uiso 1 1 calc R . .
C18 C 0.72285(18) 0.51252(14) 0.1113(7) 0.0453(12) Uani 1 1 d U . .
H18 H 0.7488 0.5122 0.2003 0.054 Uiso 1 1 calc R . .
C19 C 0.74983(17) 0.59643(14) 0.3993(6) 0.0383(11) Uani 1 1 d U . .
C20 C 0.74877(17) 0.56005(15) 0.5365(6) 0.0405(11) Uani 1 1 d U . .
H20 H 0.7211 0.5398 0.5488 0.049 Uiso 1 1 calc R . .
C21 C 0.78879(18) 0.55347(17) 0.6562(7) 0.0466(12) Uani 1 1 d U . .
H21 H 0.7886 0.5282 0.7477 0.056 Uiso 1 1 calc R . .
C22 C 0.82865(19) 0.58372(17) 0.6415(7) 0.0467(12) Uani 1 1 d U . .
H22 H 0.8555 0.5794 0.7243 0.056 Uiso 1 1 calc R . .
C23 C 0.82950(18) 0.61976(17) 0.5087(7) 0.0470(12) Uani 1 1 d U . .
H23 H 0.8571 0.6402 0.4999 0.056 Uiso 1 1 calc R . .
C24 C 0.79088(18) 0.62706(15) 0.3866(7) 0.0452(11) Uani 1 1 d U . .
H24 H 0.7919 0.6524 0.2951 0.054 Uiso 1 1 calc R . .
P1 P 0.69779(4) 0.60465(3) 0.25025(15) 0.0391(5) Uani 1 1 d U . .
C31 C 0.94813(17) 0.51304(16) 0.9012(6) 0.0432(11) Uani 1 1 d U . .
C32 C 0.95190(18) 0.55158(17) 1.0309(7) 0.0500(13) Uani 1 1 d U . .
H32 H 0.9803 0.5710 1.0364 0.060 Uiso 1 1 calc R . .
C33 C 0.91295(17) 0.56041(17) 1.1508(7) 0.0439(11) Uani 1 1 d U . .
H33 H 0.9139 0.5870 1.2365 0.053 Uiso 1 1 calc R . .
C34 C 0.87178(17) 0.52983(13) 1.1453(6) 0.0363(10) Uani 1 1 d U . .
H34 H 0.8457 0.5355 1.2308 0.044 Uiso 1 1 calc R . .
C35 C 0.86897(16) 0.49222(14) 1.0186(6) 0.0356(10) Uani 1 1 d U . .
H35 H 0.8410 0.4722 1.0154 0.043 Uiso 1 1 calc R . .
C36 C 0.90704(17) 0.48352(15) 0.8954(7) 0.0438(11) Uani 1 1 d U . .
H36 H 0.9053 0.4575 0.8071 0.053 Uiso 1 1 calc R . .
P31 P 1.0000 0.5000 0.7500 0.0598(8) Uani 1 4 d SU . .
B1 B 0.8990(5) 0.7116(10) -0.1714(17) 0.057(5) Uani 0.43(2) 1 d PDU A 1
H1A H 0.8983 0.7432 -0.2383 0.069 Uiso 0.43(2) 1 calc PR A 1
H1B H 0.9013 0.6832 -0.2567 0.069 Uiso 0.43(2) 1 calc PR A 1
B2 B 0.8654(6) 0.7062(9) 0.015(3) 0.079(6) Uani 0.43(2) 1 d PDU A 1
H2A H 0.8497 0.6746 0.0390 0.094 Uiso 0.43(2) 1 calc PR A 1
H2B H 0.8467 0.7349 0.0575 0.094 Uiso 0.43(2) 1 calc PR A 1
B3 B 0.9288(5) 0.7091(6) 0.0282(17) 0.037(3) Uani 0.43(2) 1 d PDU A 1
H3A H 0.9438 0.7393 0.0766 0.044 Uiso 0.43(2) 1 calc PR A 1
H3B H 0.9468 0.6790 0.0581 0.044 Uiso 0.43(2) 1 calc PR A 1
H4A H 0.8685(10) 0.710(4) -0.117(4) 0.055 Uiso 0.43(2) 1 d PD A 1
H5A H 0.9282(12) 0.717(4) -0.098(4) 0.055 Uiso 0.43(2) 1 d PD A 1
B101 B 0.8724(5) 0.6896(8) 0.049(2) 0.084(5) Uani 0.57(2) 1 d PDU A 2
H10A H 0.8580 0.6592 0.0989 0.100 Uiso 0.57(2) 1 calc PR A 2
H10B H 0.8504 0.7179 0.0578 0.100 Uiso 0.57(2) 1 calc PR A 2
B102 B 0.9033(5) 0.6853(6) -0.133(2) 0.063(4) Uani 0.57(2) 1 d PDU A 2
H10C H 0.9014 0.7118 -0.2280 0.076 Uiso 0.57(2) 1 calc PR A 2
H10D H 0.9091 0.6526 -0.1865 0.076 Uiso 0.57(2) 1 calc PR A 2
B103 B 0.9279(6) 0.6991(5) 0.099(3) 0.075(5) Uani 0.57(2) 1 d PDU A 2
H10E H 0.9461 0.6735 0.1667 0.090 Uiso 0.57(2) 1 calc PR A 2
H10F H 0.9384 0.7328 0.1251 0.090 Uiso 0.57(2) 1 calc PR A 2
H104 H 0.8752(12) 0.696(3) -0.083(4) 0.113 Uiso 0.57(2) 1 d PD A 2
H105 H 0.9008(12) 0.687(3) 0.143(4) 0.113 Uiso 0.57(2) 1 d PD A 2
B11 B 0.5305(4) 0.5052(5) 0.0155(18) 0.057(3) Uani 0.50 1 d PDU . .
H11A H 0.5524 0.4782 -0.0193 0.068 Uiso 0.50 1 calc PR . .
H11B H 0.5421 0.5380 -0.0193 0.068 Uiso 0.50 1 calc PR . .
B12 B 0.5000 0.5000 0.189(2) 0.090(7) Uani 0.50 2 d SPDU . .
H12A H 0.5051 0.4704 0.2662 0.108 Uiso 0.25 1 calc PR . .
H12B H 0.4949 0.5296 0.2662 0.108 Uiso 0.25 1 calc PR . .
H13A H 0.531(2) 0.507(7) 0.147(5) 0.134 Uiso 0.50 1 d PD . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C2 1.390(7) . ?
C1 C6 1.412(5) . ?
C1 P1 1.786(4) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(7) . ?
C7 C12 1.414(7) . ?
C7 P1 1.802(5) . ?
C8 C9 1.393(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.403(6) . ?
C13 C18 1.422(6) . ?
C13 P1 1.786(4) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.427(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 C24 1.416(6) . ?
C19 P1 1.792(4) . ?
C20 C21 1.400(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C31 C36 1.397(6) . ?
C31 C32 1.405(6) . ?
C31 P31 1.819(5) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.416(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P31 C31 1.819(5) 8_646 ?
P31 C31 1.819(5) 2_765 ?
P31 C31 1.819(5) 7_566 ?
B1 B2 1.614(19) . ?
B1 B3 1.628(15) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B1 H4A 0.92(3) . ?
B1 H5A 0.97(3) . ?
B1 H104 1.00(5) . ?
B2 B3 1.75(2) . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
B2 H4A 0.94(3) . ?
B2 H104 0.79(4) . ?
B2 H105 1.43(5) . ?
B3 H3A 0.9900 . ?
B3 H3B 0.9900 . ?
B3 H5A 0.91(3) . ?
B3 H105 1.28(4) . ?
B101 B102 1.548(19) . ?
B101 B103 1.594(18) . ?
B101 H4A 1.30(5) . ?
B101 H10A 0.9900 . ?
B101 H10B 0.9900 . ?
B101 H104 0.95(3) . ?
B101 H105 1.03(3) . ?
B102 B103 1.81(2) . ?
B102 H4A 1.18(7) . ?
B102 H5A 1.13(7) . ?
B102 H10C 0.9900 . ?
B102 H10D 0.9900 . ?
B102 H104 0.91(3) . ?
B103 H5A 1.47(4) . ?
B103 H10E 0.9900 . ?
B103 H10F 0.9900 . ?
B103 H105 0.88(3) . ?
B11 B12 1.490(18) . ?
B11 B11 1.71(2) 2_665 ?
B11 H11A 0.9900 . ?
B11 H11B 0.9900 . ?
B11 H13A 0.93(3) . ?
B12 B11 1.490(18) 2_665 ?
B12 H12A 0.9900 . ?
B12 H12B 0.9900 . ?
B12 H13A 0.92(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
C2 C1 C6 120.1(4) . . ?
C2 C1 P1 117.6(3) . . ?
C6 C1 P1 122.3(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 C12 119.8(5) . . ?
C8 C7 P1 117.8(4) . . ?
C12 C7 P1 122.4(4) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 120.8(4) . . ?
C14 C13 P1 117.3(3) . . ?
C18 C13 P1 121.9(3) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.6(4) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C20 C19 C24 119.4(4) . . ?
C20 C19 P1 118.6(4) . . ?
C24 C19 P1 121.9(3) . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.3(4) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C1 P1 C13 107.3(2) . . ?
C1 P1 C19 110.6(2) . . ?
C13 P1 C19 109.22(18) . . ?
C1 P1 C7 110.34(19) . . ?
C13 P1 C7 111.2(2) . . ?
C19 P1 C7 108.2(2) . . ?
C36 C31 C32 121.4(4) . . ?
C36 C31 P31 120.4(4) . . ?
C32 C31 P31 118.1(3) . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C31 P31 C31 109.98(15) 8_646 2_765 ?
C31 P31 C31 109.98(15) 8_646 . ?
C31 P31 C31 108.5(3) 2_765 . ?
C31 P31 C31 108.5(3) 8_646 7_566 ?
C31 P31 C31 109.98(15) 2_765 7_566 ?
C31 P31 C31 109.98(15) . 7_566 ?
B2 B1 B3 65.5(9) . . ?
B2 B1 H1A 117.2 . . ?
B3 B1 H1A 117.2 . . ?
B2 B1 H1B 117.2 . . ?
B3 B1 H1B 117.2 . . ?
H1A B1 H1B 114.2 . . ?
B3 B1 H4A 96.0(19) . . ?
H1A B1 H4A 102.9 . . ?
H1B B1 H4A 105.4 . . ?
H1A B1 H5A 98.3 . . ?
H1B B1 H5A 112.4 . . ?
H4A B1 H5A 123(3) . . ?
B3 B1 H104 77(2) . . ?
H1A B1 H104 130.8 . . ?
H1B B1 H104 95.1 . . ?
H5A B1 H104 106(3) . . ?
B1 B2 B3 57.6(7) . . ?
B1 B2 H2A 118.0 . . ?
B3 B2 H2A 118.0 . . ?
B1 B2 H2B 118.0 . . ?
B3 B2 H2B 118.0 . . ?
H2A B2 H2B 115.2 . . ?
B3 B2 H4A 87.5(19) . . ?
H2A B2 H4A 107.4 . . ?
H2B B2 H4A 105.0 . . ?
B3 B2 H104 74(3) . . ?
H2A B2 H104 89.7 . . ?
H2B B2 H104 135.5 . . ?
B1 B2 H105 98.9(16) . . ?
B3 B2 H105 45.9(16) . . ?
H2A B2 H105 82.3 . . ?
H2B B2 H105 117.8 . . ?
H4A B2 H105 127(4) . . ?
H104 B2 H105 101(4) . . ?
B1 B3 B2 56.9(8) . . ?
B1 B3 H3A 118.1 . . ?
B2 B3 H3A 118.1 . . ?
B1 B3 H3B 118.1 . . ?
B2 B3 H3B 118.1 . . ?
H3A B3 H3B 115.3 . . ?
B2 B3 H5A 87(2) . . ?
H3A B3 H5A 98.8 . . ?
H3B B3 H5A 113.9 . . ?
B1 B3 H105 105.0(17) . . ?
B2 B3 H105 53(2) . . ?
H3A B3 H105 116.0 . . ?
H3B B3 H105 76.5 . . ?
H5A B3 H105 136(3) . . ?
B102 B101 B103 70.3(11) . . ?
B102 B101 H4A 48(3) . . ?
B103 B101 H4A 102(2) . . ?
B102 B101 H10A 116.6 . . ?
B103 B101 H10A 116.6 . . ?
H4A B101 H10A 130.2 . . ?
B102 B101 H10B 116.6 . . ?
B103 B101 H10B 116.6 . . ?
H4A B101 H10B 70.5 . . ?
H10A B101 H10B 113.6 . . ?
B103 B101 H104 96(3) . . ?
H10A B101 H104 122.9 . . ?
H10B B101 H104 87.3 . . ?
B102 B101 H105 96(2) . . ?
H4A B101 H105 132(3) . . ?
H10A B101 H105 91.1 . . ?
H10B B101 H105 119.1 . . ?
H104 B101 H105 125(3) . . ?
B101 B102 B103 56.0(9) . . ?
B101 B102 H4A 55(2) . . ?
B103 B102 H4A 96(3) . . ?
B101 B102 H5A 96(3) . . ?
B103 B102 H5A 54.1(17) . . ?
H4A B102 H5A 92(6) . . ?
B101 B102 H10C 118.2 . . ?
B103 B102 H10C 118.2 . . ?
H4A B102 H10C 66.2 . . ?
H5A B102 H10C 67.4 . . ?
B101 B102 H10D 118.2 . . ?
B103 B102 H10D 118.2 . . ?
H4A B102 H10D 133.6 . . ?
H5A B102 H10D 132.8 . . ?
H10C B102 H10D 115.4 . . ?
B103 B102 H104 84(2) . . ?
H5A B102 H104 100(6) . . ?
H10C B102 H104 88.1 . . ?
H10D B102 H104 126.5 . . ?
B101 B103 B102 53.7(7) . . ?
B101 B103 H5A 81.6(14) . . ?
B101 B103 H10E 118.4 . . ?
B102 B103 H10E 118.4 . . ?
H5A B103 H10E 133.4 . . ?
B101 B103 H10F 118.4 . . ?
B102 B103 H10F 118.4 . . ?
H5A B103 H10F 82.4 . . ?
H10E B103 H10F 115.6 . . ?
B102 B103 H105 85(2) . . ?
H5A B103 H105 118(2) . . ?
H10E B103 H105 89.3 . . ?
H10F B103 H105 122.7 . . ?
B12 B11 B11 55.0(5) . 2_665 ?
B12 B11 H11A 118.3 . . ?
B11 B11 H11A 118.3 2_665 . ?
B12 B11 H11B 118.3 . . ?
B11 B11 H11B 118.3 2_665 . ?
H11A B11 H11B 115.5 . . ?
B11 B11 H13A 91(2) 2_665 . ?
H11A B11 H13A 106.9 . . ?
H11B B11 H13A 100.7 . . ?
B11 B12 B11 69.9(10) 2_665 . ?
B11 B12 H12A 116.6 2_665 . ?
B11 B12 H12A 116.6 . . ?
B11 B12 H12B 116.6 2_665 . ?
B11 B12 H12B 116.6 . . ?
H12A B12 H12B 113.6 . . ?
H12A B12 H13A 103.1 . . ?
H12B B12 H13A 97.0 . . ?
 
_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.992
_refine_diff_density_max    0.773
_refine_diff_density_min   -1.072
_refine_diff_density_rms    0.138
