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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1418155'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 B2 P2'

_chemical_formula_sum            'C24 H38 B2 P2'
_chemical_formula_weight         410.10

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.367(4)
_cell_length_b                   15.172(3)
_cell_length_c                   17.348(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.96(2)
_cell_angle_gamma                90.00
_cell_volume                     2447.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImS micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20115
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         26.75
_reflns_number_total             5100
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0580P)²+1.0809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5100
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.49265(4) 0.73653(3) 0.66538(2) 0.01250(11) Uani 1 1 d . . .
C1 C 0.38685(18) 0.77447(11) 0.57648(9) 0.0175(3) Uani 1 1 d . . .
H1A H 0.4011 0.8387 0.5710 0.021 Uiso 1 1 calc R . .
H1B H 0.4220 0.7451 0.5314 0.021 Uiso 1 1 calc R . .
B1 B 0.43789(19) 0.62433(11) 0.70023(9) 0.0128(3) Uani 1 1 d . . .
P2 P 0.18912(4) 0.63774(3) 0.57623(2) 0.01277(11) Uani 1 1 d . . .
C2 C 0.22604(18) 0.75561(10) 0.57536(9) 0.0179(3) Uani 1 1 d . . .
H2A H 0.1729 0.7822 0.5283 0.022 Uiso 1 1 calc R . .
H2B H 0.1912 0.7834 0.6212 0.022 Uiso 1 1 calc R . .
B2 B 0.31224(18) 0.57279(11) 0.65011(9) 0.0125(3) Uani 1 1 d . . .
C3 C 0.67567(18) 0.74252(11) 0.64063(10) 0.0203(4) Uani 1 1 d . . .
H3A H 0.6863 0.7020 0.5977 0.030 Uiso 1 1 calc R . .
H3B H 0.7432 0.7260 0.6859 0.030 Uiso 1 1 calc R . .
H3C H 0.6960 0.8028 0.6249 0.030 Uiso 1 1 calc R . .
C4 C 0.49056(19) 0.82807(11) 0.73251(9) 0.0207(4) Uani 1 1 d . . .
H4A H 0.5228 0.8817 0.7083 0.031 Uiso 1 1 calc R . .
H4B H 0.5552 0.8152 0.7799 0.031 Uiso 1 1 calc R . .
H4C H 0.3926 0.8367 0.7455 0.031 Uiso 1 1 calc R . .
C5 C 0.00222(17) 0.63319(12) 0.59453(10) 0.0231(4) Uani 1 1 d . . .
H5A H -0.0588 0.6600 0.5509 0.035 Uiso 1 1 calc R . .
H5B H -0.0090 0.6655 0.6423 0.035 Uiso 1 1 calc R . .
H5C H -0.0262 0.5716 0.6002 0.035 Uiso 1 1 calc R . .
C6 C 0.17643(19) 0.60502(12) 0.47463(9) 0.0234(4) Uani 1 1 d . . .
H6A H 0.1013 0.6397 0.4442 0.035 Uiso 1 1 calc R . .
H6B H 0.1523 0.5423 0.4699 0.035 Uiso 1 1 calc R . .
H6C H 0.2689 0.6155 0.4551 0.035 Uiso 1 1 calc R . .
C10 C 0.53486(16) 0.59324(10) 0.77821(8) 0.0124(3) Uani 1 1 d . . .
C11 C 0.65445(16) 0.53636(10) 0.77715(9) 0.0139(3) Uani 1 1 d . . .
C12 C 0.73279(17) 0.50680(10) 0.84611(9) 0.0165(3) Uani 1 1 d . . .
H12 H 0.8121 0.4684 0.8435 0.020 Uiso 1 1 calc R . .
C13 C 0.69744(18) 0.53230(11) 0.91832(9) 0.0186(3) Uani 1 1 d . . .
C14 C 0.58094(18) 0.58818(11) 0.92015(9) 0.0190(3) Uani 1 1 d . . .
H14 H 0.5547 0.6059 0.9690 0.023 Uiso 1 1 calc R . .
C15 C 0.50074(17) 0.61932(10) 0.85238(9) 0.0156(3) Uani 1 1 d . . .
C16 C 0.69918(18) 0.50544(11) 0.70064(9) 0.0190(3) Uani 1 1 d . . .
H16A H 0.6178 0.4762 0.6702 0.029 Uiso 1 1 calc R . .
H16B H 0.7794 0.4639 0.7106 0.029 Uiso 1 1 calc R . .
H16C H 0.7293 0.5562 0.6717 0.029 Uiso 1 1 calc R . .
C17 C 0.7847(2) 0.50244(13) 0.99307(10) 0.0280(4) Uani 1 1 d . . .
H17A H 0.8425 0.4509 0.9827 0.042 Uiso 1 1 calc R . .
H17B H 0.7196 0.4868 1.0311 0.042 Uiso 1 1 calc R . .
H17C H 0.8483 0.5503 1.0138 0.042 Uiso 1 1 calc R . .
C18 C 0.37708(19) 0.68155(12) 0.86126(9) 0.0210(4) Uani 1 1 d . . .
H18A H 0.3142 0.6853 0.8119 0.031 Uiso 1 1 calc R . .
H18B H 0.4151 0.7402 0.8758 0.031 Uiso 1 1 calc R . .
H18C H 0.3221 0.6594 0.9018 0.031 Uiso 1 1 calc R . .
C20 C 0.25158(16) 0.47392(10) 0.65526(8) 0.0120(3) Uani 1 1 d . . .
C21 C 0.28115(16) 0.40784(10) 0.60175(8) 0.0139(3) Uani 1 1 d . . .
C22 C 0.22044(17) 0.32363(10) 0.60352(9) 0.0166(3) Uani 1 1 d . . .
H22 H 0.2436 0.2806 0.5672 0.020 Uiso 1 1 calc R . .
C23 C 0.12738(17) 0.30122(10) 0.65683(9) 0.0183(3) Uani 1 1 d . . .
C24 C 0.10060(17) 0.36506(11) 0.71099(9) 0.0178(3) Uani 1 1 d . . .
H24 H 0.0388 0.3510 0.7488 0.021 Uiso 1 1 calc R . .
C25 C 0.16150(17) 0.44899(10) 0.71163(9) 0.0151(3) Uani 1 1 d . . .
C26 C 0.38450(18) 0.42484(11) 0.54308(9) 0.0188(3) Uani 1 1 d . . .
H26A H 0.3311 0.4281 0.4910 0.028 Uiso 1 1 calc R . .
H26B H 0.4547 0.3768 0.5449 0.028 Uiso 1 1 calc R . .
H26C H 0.4348 0.4807 0.5552 0.028 Uiso 1 1 calc R . .
C27 C 0.0592(2) 0.21086(12) 0.65693(11) 0.0279(4) Uani 1 1 d . . .
H27A H 0.0307 0.1918 0.6033 0.042 Uiso 1 1 calc R . .
H27B H -0.0259 0.2134 0.6846 0.042 Uiso 1 1 calc R . .
H27C H 0.1286 0.1689 0.6829 0.042 Uiso 1 1 calc R . .
C28 C 0.1329(2) 0.51256(12) 0.77499(9) 0.0234(4) Uani 1 1 d . . .
H28A H 0.0865 0.5657 0.7516 0.035 Uiso 1 1 calc R . .
H28B H 0.2241 0.5286 0.8056 0.035 Uiso 1 1 calc R . .
H28C H 0.0696 0.4846 0.8088 0.035 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 C4 1.8141(16) . ?
P1 C3 1.8194(19) . ?
P1 C1 1.8225(16) . ?
P1 B1 1.8978(18) . ?
C1 C2 1.531(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 B2 1.583(2) . ?
B1 C10 1.606(2) . ?
P2 C5 1.8181(19) . ?
P2 C6 1.8211(17) . ?
P2 C2 1.8218(17) . ?
P2 B2 1.8936(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 C20 1.610(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C11 1.416(2) . ?
C10 C15 1.419(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.514(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 C17 1.516(2) . ?
C14 C15 1.398(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.517(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.416(2) . ?
C20 C25 1.418(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.510(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 C27 1.512(2) . ?
C24 C25 1.395(2) . ?
C24 H24 0.9500 . ?
C25 C28 1.510(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 P1 C3 101.36(8) . . ?
C4 P1 C1 104.73(8) . . ?
C3 P1 C1 102.46(8) . . ?
C4 P1 B1 117.25(8) . . ?
C3 P1 B1 114.76(8) . . ?
C1 P1 B1 114.37(7) . . ?
C2 C1 P1 112.64(11) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
B2 B1 C10 128.66(14) . . ?
B2 B1 P1 118.68(11) . . ?
C10 B1 P1 112.62(11) . . ?
C5 P2 C6 101.97(9) . . ?
C5 P2 C2 103.09(8) . . ?
C6 P2 C2 104.46(8) . . ?
C5 P2 B2 112.49(8) . . ?
C6 P2 B2 118.44(8) . . ?
C2 P2 B2 114.57(8) . . ?
C1 C2 P2 111.76(11) . . ?
C1 C2 H2A 109.3 . . ?
P2 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P2 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
B1 B2 C20 132.35(13) . . ?
B1 B2 P2 117.78(12) . . ?
C20 B2 P2 109.41(10) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C10 C15 116.57(13) . . ?
C11 C10 B1 122.38(13) . . ?
C15 C10 B1 121.01(14) . . ?
C12 C11 C10 121.19(14) . . ?
C12 C11 C16 118.55(14) . . ?
C10 C11 C16 120.25(13) . . ?
C13 C12 C11 121.61(15) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 117.76(14) . . ?
C14 C13 C17 120.52(15) . . ?
C12 C13 C17 121.71(16) . . ?
C13 C14 C15 122.14(15) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 120.73(15) . . ?
C14 C15 C18 117.65(14) . . ?
C10 C15 C18 121.63(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C25 116.30(14) . . ?
C21 C20 B2 121.65(13) . . ?
C25 C20 B2 122.01(13) . . ?
C22 C21 C20 121.29(14) . . ?
C22 C21 C26 117.77(14) . . ?
C20 C21 C26 120.89(14) . . ?
C23 C22 C21 121.85(15) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 117.26(15) . . ?
C22 C23 C27 121.48(16) . . ?
C24 C23 C27 121.26(16) . . ?
C23 C24 C25 122.22(15) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.99(14) . . ?
C24 C25 C28 118.70(14) . . ?
C20 C25 C28 120.29(14) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.073
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1418156'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H41 B2 P2, C6 H6'

_chemical_formula_sum            'C46 H47 B2 P2'
_chemical_formula_weight         683.40

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.4599(13)
_cell_length_b                   16.0807(15)
_cell_length_c                   16.8670(16)
_cell_angle_alpha                79.939(3)
_cell_angle_beta                 86.355(3)
_cell_angle_gamma                78.644(3)
_cell_volume                     3784.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9092
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51274
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.37
_reflns_number_total             15467
_reflns_number_gt                12293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0502P)²+1.3109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15467
_refine_ls_number_parameters     913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.29385(12) 0.03193(10) 0.31760(10) 0.0187(3) Uani 1 1 d . . .
B2 B 0.19725(12) 0.05923(10) 0.27108(10) 0.0184(3) Uani 1 1 d . . .
P3 P 0.09323(3) 0.06058(2) 0.34505(2) 0.01720(9) Uani 1 1 d . . .
C4 C 0.14233(10) 0.03467(10) 0.44458(9) 0.0204(3) Uani 1 1 d . . .
H4A H 0.1226 -0.0178 0.4750 0.025 Uiso 1 1 calc R . .
H4B H 0.1201 0.0826 0.4750 0.025 Uiso 1 1 calc R . .
P5 P 0.26990(3) 0.01704(2) 0.43070(2) 0.01785(9) Uani 1 1 d . . .
C11 C 0.39897(10) 0.01555(9) 0.28129(9) 0.0191(3) Uani 1 1 d . . .
C12 C 0.46551(11) 0.06700(10) 0.28907(9) 0.0209(3) Uani 1 1 d . . .
C13 C 0.55605(11) 0.05062(10) 0.25498(10) 0.0234(3) Uani 1 1 d . . .
H13 H 0.5991 0.0864 0.2615 0.028 Uiso 1 1 calc R . .
C14 C 0.58551(11) -0.01607(11) 0.21186(10) 0.0258(4) Uani 1 1 d . . .
C15 C 0.51997(11) -0.06585(10) 0.20227(10) 0.0251(4) Uani 1 1 d . . .
H15 H 0.5381 -0.1113 0.1720 0.030 Uiso 1 1 calc R . .
C16 C 0.42921(11) -0.05160(10) 0.23521(9) 0.0215(3) Uani 1 1 d . . .
C17 C 0.44119(12) 0.14246(10) 0.33329(10) 0.0255(4) Uani 1 1 d . . .
H17A H 0.4747 0.1879 0.3075 0.038 Uiso 1 1 calc R . .
H17B H 0.4600 0.1241 0.3894 0.038 Uiso 1 1 calc R . .
H17C H 0.3730 0.1645 0.3318 0.038 Uiso 1 1 calc R . .
C18 C 0.68444(12) -0.03484(13) 0.17717(11) 0.0371(4) Uani 1 1 d . . .
H18A H 0.6824 -0.0461 0.1221 0.056 Uiso 1 1 calc R . .
H18B H 0.7207 -0.0854 0.2104 0.056 Uiso 1 1 calc R . .
H18C H 0.7146 0.0148 0.1764 0.056 Uiso 1 1 calc R . .
C19 C 0.36298(12) -0.10785(10) 0.21869(11) 0.0277(4) Uani 1 1 d . . .
H19A H 0.3988 -0.1564 0.1950 0.042 Uiso 1 1 calc R . .
H19B H 0.3153 -0.0742 0.1811 0.042 Uiso 1 1 calc R . .
H19C H 0.3319 -0.1296 0.2692 0.042 Uiso 1 1 calc R . .
C20 C 0.18121(10) 0.08722(9) 0.17673(9) 0.0182(3) Uani 1 1 d . . .
C21 C 0.20946(10) 0.16333(9) 0.13517(10) 0.0209(3) Uani 1 1 d . . .
C22 C 0.19527(11) 0.18913(10) 0.05303(10) 0.0240(3) Uani 1 1 d . . .
H22 H 0.2143 0.2406 0.0269 0.029 Uiso 1 1 calc R . .
C23 C 0.15434(11) 0.14239(10) 0.00777(9) 0.0234(3) Uani 1 1 d . . .
C24 C 0.12894(11) 0.06716(10) 0.04741(10) 0.0231(3) Uani 1 1 d . . .
H24 H 0.1023 0.0332 0.0176 0.028 Uiso 1 1 calc R . .
C25 C 0.14110(10) 0.03942(10) 0.12995(9) 0.0199(3) Uani 1 1 d . . .
C26 C 0.25542(13) 0.21827(10) 0.17840(11) 0.0300(4) Uani 1 1 d . . .
H26A H 0.2584 0.2730 0.1431 0.045 Uiso 1 1 calc R . .
H26B H 0.3194 0.1882 0.1928 0.045 Uiso 1 1 calc R . .
H26C H 0.2183 0.2293 0.2274 0.045 Uiso 1 1 calc R . .
C27 C 0.13601(13) 0.17501(12) -0.08020(10) 0.0338(4) Uani 1 1 d . . .
H27A H 0.1193 0.1293 -0.1049 0.051 Uiso 1 1 calc R . .
H27B H 0.1929 0.1922 -0.1073 0.051 Uiso 1 1 calc R . .
H27C H 0.0839 0.2247 -0.0856 0.051 Uiso 1 1 calc R . .
C28 C 0.11004(13) -0.04338(10) 0.16681(10) 0.0273(4) Uani 1 1 d . . .
H28A H 0.1188 -0.0822 0.1271 0.041 Uiso 1 1 calc R . .
H28B H 0.0432 -0.0312 0.1835 0.041 Uiso 1 1 calc R . .
H28C H 0.1479 -0.0706 0.2139 0.041 Uiso 1 1 calc R . .
C29 C 0.00827(11) 0.16121(10) 0.34145(10) 0.0220(3) Uani 1 1 d . . .
C30 C -0.04760(12) 0.18084(11) 0.40843(11) 0.0317(4) Uani 1 1 d . . .
H30 H -0.0412 0.1416 0.4577 0.038 Uiso 1 1 calc R . .
C31 C -0.11246(13) 0.25739(12) 0.40359(13) 0.0390(5) Uani 1 1 d . . .
H31 H -0.1499 0.2707 0.4497 0.047 Uiso 1 1 calc R . .
C32 C -0.12264(13) 0.31440(12) 0.33167(14) 0.0405(5) Uani 1 1 d . . .
H32 H -0.1676 0.3666 0.3283 0.049 Uiso 1 1 calc R . .
C33 C -0.06797(13) 0.29579(12) 0.26508(13) 0.0404(5) Uani 1 1 d . . .
H33 H -0.0752 0.3350 0.2158 0.048 Uiso 1 1 calc R . .
C34 C -0.00211(12) 0.21961(11) 0.26989(11) 0.0311(4) Uani 1 1 d . . .
H34 H 0.0361 0.2073 0.2239 0.037 Uiso 1 1 calc R . .
C35 C 0.01707(11) -0.01868(10) 0.34874(9) 0.0220(3) Uani 1 1 d . . .
C36 C 0.05727(13) -0.10534(10) 0.37071(10) 0.0284(4) Uani 1 1 d . . .
H36 H 0.1222 -0.1213 0.3831 0.034 Uiso 1 1 calc R . .
C37 C 0.00337(16) -0.16854(12) 0.37464(11) 0.0395(5) Uani 1 1 d . . .
H37 H 0.0312 -0.2274 0.3898 0.047 Uiso 1 1 calc R . .
C38 C -0.09059(16) -0.14539(14) 0.35640(12) 0.0465(6) Uani 1 1 d . . .
H38 H -0.1279 -0.1885 0.3599 0.056 Uiso 1 1 calc R . .
C39 C -0.13079(14) -0.06077(15) 0.33323(13) 0.0453(5) Uani 1 1 d . . .
H39 H -0.1955 -0.0456 0.3200 0.054 Uiso 1 1 calc R . .
C40 C -0.07723(12) 0.00335(12) 0.32888(11) 0.0323(4) Uani 1 1 d . . .
H40 H -0.1053 0.0619 0.3123 0.039 Uiso 1 1 calc R . .
C41 C 0.30170(10) 0.09213(10) 0.48931(9) 0.0192(3) Uani 1 1 d . . .
C42 C 0.36913(11) 0.06837(10) 0.54851(10) 0.0247(3) Uani 1 1 d . . .
H42 H 0.4014 0.0104 0.5602 0.030 Uiso 1 1 calc R . .
C43 C 0.38936(13) 0.12930(11) 0.59051(10) 0.0301(4) Uani 1 1 d . . .
H43 H 0.4346 0.1128 0.6315 0.036 Uiso 1 1 calc R . .
C44 C 0.34368(13) 0.21382(11) 0.57267(10) 0.0293(4) Uani 1 1 d . . .
H44 H 0.3576 0.2553 0.6015 0.035 Uiso 1 1 calc R . .
C45 C 0.27736(12) 0.23861(10) 0.51274(10) 0.0257(4) Uani 1 1 d . . .
H45 H 0.2466 0.2970 0.5002 0.031 Uiso 1 1 calc R . .
C46 C 0.25640(11) 0.17805(10) 0.47157(10) 0.0225(3) Uani 1 1 d . . .
H46 H 0.2108 0.1949 0.4308 0.027 Uiso 1 1 calc R . .
C47 C 0.31527(11) -0.08854(10) 0.48787(10) 0.0212(3) Uani 1 1 d . . .
C48 C 0.37294(12) -0.14966(11) 0.44893(11) 0.0292(4) Uani 1 1 d . . .
H48 H 0.3897 -0.1354 0.3935 0.035 Uiso 1 1 calc R . .
C49 C 0.40640(13) -0.23164(11) 0.49049(12) 0.0370(4) Uani 1 1 d . . .
H49 H 0.4459 -0.2730 0.4633 0.044 Uiso 1 1 calc R . .
C50 C 0.38274(13) -0.25323(11) 0.57060(12) 0.0350(4) Uani 1 1 d . . .
H50 H 0.4058 -0.3093 0.5988 0.042 Uiso 1 1 calc R . .
C51 C 0.32543(14) -0.19316(12) 0.60993(11) 0.0356(4) Uani 1 1 d . . .
H51 H 0.3090 -0.2080 0.6653 0.043 Uiso 1 1 calc R . .
C52 C 0.29166(13) -0.11129(11) 0.56926(10) 0.0297(4) Uani 1 1 d . . .
H52 H 0.2522 -0.0703 0.5969 0.036 Uiso 1 1 calc R . .
B61 B 0.31159(12) 0.54255(10) 0.23468(10) 0.0177(3) Uani 1 1 d . . .
B62 B 0.21448(12) 0.56907(10) 0.18908(10) 0.0177(3) Uani 1 1 d . . .
P63 P 0.23563(3) 0.58764(2) 0.07546(2) 0.01829(9) Uani 1 1 d . . .
C64 C 0.36245(10) 0.56261(10) 0.05952(9) 0.0217(3) Uani 1 1 d . . .
H64A H 0.3854 0.6129 0.0280 0.026 Uiso 1 1 calc R . .
H64B H 0.3800 0.5137 0.0296 0.026 Uiso 1 1 calc R . .
P65 P 0.41384(3) 0.53476(2) 0.15845(2) 0.01774(9) Uani 1 1 d . . .
C71 C 0.32998(10) 0.52538(9) 0.32907(9) 0.0177(3) Uani 1 1 d . . .
C72 C 0.30663(11) 0.59320(10) 0.37473(9) 0.0207(3) Uani 1 1 d . . .
C73 C 0.32395(11) 0.57863(10) 0.45680(10) 0.0237(3) Uani 1 1 d . . .
H73 H 0.3077 0.6254 0.4857 0.028 Uiso 1 1 calc R . .
C74 C 0.36404(11) 0.49835(10) 0.49804(9) 0.0234(3) Uani 1 1 d . . .
C75 C 0.38342(11) 0.43101(10) 0.45456(10) 0.0231(3) Uani 1 1 d . . .
H75 H 0.4086 0.3749 0.4816 0.028 Uiso 1 1 calc R . .
C76 C 0.36711(10) 0.44300(9) 0.37218(9) 0.0203(3) Uani 1 1 d . . .
C77 C 0.26057(12) 0.68247(10) 0.33626(10) 0.0285(4) Uani 1 1 d . . .
H77A H 0.2611 0.7228 0.3735 0.043 Uiso 1 1 calc R . .
H77B H 0.1952 0.6825 0.3239 0.043 Uiso 1 1 calc R . .
H77C H 0.2954 0.7001 0.2864 0.043 Uiso 1 1 calc R . .
C78 C 0.38708(13) 0.48469(12) 0.58603(10) 0.0332(4) Uani 1 1 d . . .
H78A H 0.3776 0.4274 0.6120 0.050 Uiso 1 1 calc R . .
H78B H 0.3456 0.5285 0.6123 0.050 Uiso 1 1 calc R . .
H78C H 0.4530 0.4893 0.5909 0.050 Uiso 1 1 calc R . .
C79 C 0.38893(12) 0.36491(10) 0.33139(10) 0.0262(4) Uani 1 1 d . . .
H79A H 0.3793 0.3141 0.3701 0.039 Uiso 1 1 calc R . .
H79B H 0.4547 0.3569 0.3114 0.039 Uiso 1 1 calc R . .
H79C H 0.3470 0.3730 0.2861 0.039 Uiso 1 1 calc R . .
C80 C 0.10907(10) 0.58090(9) 0.22489(9) 0.0173(3) Uani 1 1 d . . .
C81 C 0.07194(11) 0.50891(10) 0.26543(9) 0.0200(3) Uani 1 1 d . . .
C82 C -0.02111(11) 0.51936(10) 0.29424(9) 0.0222(3) Uani 1 1 d . . .
H82 H -0.0447 0.4701 0.3203 0.027 Uiso 1 1 calc R . .
C83 C -0.08087(10) 0.59911(10) 0.28633(9) 0.0217(3) Uani 1 1 d . . .
C84 C -0.04350(11) 0.66994(10) 0.25003(9) 0.0211(3) Uani 1 1 d . . .
H84 H -0.0823 0.7255 0.2456 0.025 Uiso 1 1 calc R . .
C85 C 0.04921(11) 0.66235(9) 0.21985(9) 0.0188(3) Uani 1 1 d . . .
C86 C 0.13267(12) 0.42019(10) 0.28188(11) 0.0275(4) Uani 1 1 d . . .
H86A H 0.0925 0.3776 0.3001 0.041 Uiso 1 1 calc R . .
H86B H 0.1773 0.4183 0.3238 0.041 Uiso 1 1 calc R . .
H86C H 0.1676 0.4071 0.2324 0.041 Uiso 1 1 calc R . .
C87 C -0.18177(11) 0.60847(12) 0.31746(11) 0.0310(4) Uani 1 1 d . . .
H87A H -0.2037 0.6668 0.3293 0.047 Uiso 1 1 calc R . .
H87B H -0.1858 0.5667 0.3667 0.047 Uiso 1 1 calc R . .
H87C H -0.2214 0.5981 0.2766 0.047 Uiso 1 1 calc R . .
C88 C 0.08369(11) 0.74392(10) 0.18423(10) 0.0231(3) Uani 1 1 d . . .
H88A H 0.0543 0.7901 0.2139 0.035 Uiso 1 1 calc R . .
H88B H 0.0668 0.7603 0.1275 0.035 Uiso 1 1 calc R . .
H88C H 0.1524 0.7344 0.1881 0.035 Uiso 1 1 calc R . .
C89 C 0.18663(11) 0.52226(10) 0.01725(10) 0.0215(3) Uani 1 1 d . . .
C90 C 0.20272(13) 0.52868(12) -0.06594(11) 0.0329(4) Uani 1 1 d . . .
H90 H 0.2407 0.5674 -0.0932 0.039 Uiso 1 1 calc R . .
C91 C 0.16380(14) 0.47904(12) -0.10889(12) 0.0384(5) Uani 1 1 d . . .
H91 H 0.1751 0.4837 -0.1654 0.046 Uiso 1 1 calc R . .
C92 C 0.10864(13) 0.42283(11) -0.06993(12) 0.0373(5) Uani 1 1 d . . .
H92 H 0.0811 0.3894 -0.0996 0.045 Uiso 1 1 calc R . .
C93 C 0.09361(14) 0.41529(12) 0.01209(13) 0.0390(5) Uani 1 1 d . . .
H93 H 0.0567 0.3755 0.0390 0.047 Uiso 1 1 calc R . .
C94 C 0.13165(12) 0.46503(10) 0.05597(11) 0.0292(4) Uani 1 1 d . . .
H94 H 0.1200 0.4599 0.1125 0.035 Uiso 1 1 calc R . .
C95 C 0.20080(11) 0.69627(10) 0.01855(9) 0.0197(3) Uani 1 1 d . . .
C96 C 0.12169(12) 0.71981(11) -0.02926(10) 0.0272(4) Uani 1 1 d . . .
H96 H 0.0864 0.6776 -0.0358 0.033 Uiso 1 1 calc R . .
C97 C 0.09372(13) 0.80401(11) -0.06735(11) 0.0343(4) Uani 1 1 d . . .
H97 H 0.0394 0.8192 -0.0994 0.041 Uiso 1 1 calc R . .
C98 C 0.14471(13) 0.86577(11) -0.05870(11) 0.0342(4) Uani 1 1 d . . .
H98 H 0.1264 0.9232 -0.0856 0.041 Uiso 1 1 calc R . .
C99 C 0.22271(13) 0.84352(11) -0.01060(11) 0.0323(4) Uani 1 1 d . . .
H99 H 0.2574 0.8861 -0.0039 0.039 Uiso 1 1 calc R . .
C100 C 0.25045(11) 0.75958(10) 0.02786(10) 0.0260(4) Uani 1 1 d . . .
H100 H 0.3039 0.7451 0.0609 0.031 Uiso 1 1 calc R . .
C101 C 0.49238(11) 0.43079(10) 0.15525(9) 0.0220(3) Uani 1 1 d . . .
C102 C 0.58483(12) 0.41251(11) 0.18097(11) 0.0308(4) Uani 1 1 d . . .
H102 H 0.6106 0.4558 0.1988 0.037 Uiso 1 1 calc R . .
C103 C 0.63975(14) 0.33106(12) 0.18062(13) 0.0445(5) Uani 1 1 d . . .
H103 H 0.7029 0.3190 0.1980 0.053 Uiso 1 1 calc R . .
C104 C 0.60300(16) 0.26800(12) 0.15523(12) 0.0465(6) Uani 1 1 d . . .
H104 H 0.6411 0.2128 0.1544 0.056 Uiso 1 1 calc R . .
C105 C 0.51117(16) 0.28469(12) 0.13100(12) 0.0426(5) Uani 1 1 d . . .
H105 H 0.4858 0.2408 0.1140 0.051 Uiso 1 1 calc R . .
C106 C 0.45564(14) 0.36535(11) 0.13140(10) 0.0310(4) Uani 1 1 d . . .
H106 H 0.3920 0.3762 0.1153 0.037 Uiso 1 1 calc R . .
C107 C 0.49714(10) 0.60594(9) 0.15849(10) 0.0208(3) Uani 1 1 d . . .
C108 C 0.50312(12) 0.64237(11) 0.22592(11) 0.0278(4) Uani 1 1 d . . .
H108 H 0.4637 0.6303 0.2721 0.033 Uiso 1 1 calc R . .
C109 C 0.56678(13) 0.69654(12) 0.22599(13) 0.0379(4) Uani 1 1 d . . .
H109 H 0.5712 0.7212 0.2725 0.046 Uiso 1 1 calc R . .
C110 C 0.62360(13) 0.71479(11) 0.15924(13) 0.0390(5) Uani 1 1 d . . .
H110 H 0.6667 0.7523 0.1597 0.047 Uiso 1 1 calc R . .
C111 C 0.61830(13) 0.67891(12) 0.09177(13) 0.0419(5) Uani 1 1 d . . .
H111 H 0.6577 0.6914 0.0457 0.050 Uiso 1 1 calc R . .
C112 C 0.55522(13) 0.62446(11) 0.09141(12) 0.0342(4) Uani 1 1 d . . .
H112 H 0.5516 0.5995 0.0449 0.041 Uiso 1 1 calc R . .
C121 C 0.09472(13) 0.47633(13) 0.48017(11) 0.0357(4) Uani 1 1 d . . .
H121 H 0.1598 0.4600 0.4667 0.043 Uiso 1 1 calc R . .
C122 C 0.03913(14) 0.41470(13) 0.49977(12) 0.0390(4) Uani 1 1 d . . .
H122 H 0.0659 0.3559 0.4995 0.047 Uiso 1 1 calc R . .
C123 C -0.05552(13) 0.43836(13) 0.51977(11) 0.0367(4) Uani 1 1 d . . .
H123 H -0.0935 0.3957 0.5335 0.044 Uiso 1 1 calc R . .
C124 C 0.55324(13) 0.92575(14) -0.02191(12) 0.0406(5) Uani 1 1 d . . .
H124 H 0.5897 0.8747 -0.0370 0.049 Uiso 1 1 calc R . .
C125 C 0.45913(14) 0.92920(14) 0.00093(12) 0.0418(5) Uani 1 1 d . . .
H125 H 0.4309 0.8805 0.0016 0.050 Uiso 1 1 calc R . .
C126 C 0.40606(13) 1.00384(14) 0.02278(11) 0.0396(5) Uani 1 1 d . . .
H126 H 0.3414 1.0063 0.0384 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.592(2) . ?
B1 B2 1.593(2) . ?
B1 P5 1.8989(18) . ?
B2 C20 1.595(2) . ?
B2 P3 1.8914(18) . ?
P3 C4 1.8129(15) . ?
P3 C29 1.8232(16) . ?
P3 C35 1.8323(16) . ?
C4 P5 1.8167(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
P5 C47 1.8200(15) . ?
P5 C41 1.8275(15) . ?
C11 C12 1.413(2) . ?
C11 C16 1.423(2) . ?
C12 C13 1.391(2) . ?
C12 C17 1.506(2) . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 C18 1.505(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.509(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.413(2) . ?
C20 C21 1.420(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.507(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(2) . ?
C23 C27 1.507(2) . ?
C24 C25 1.397(2) . ?
C24 H24 0.9500 . ?
C25 C28 1.507(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.390(2) . ?
C29 C30 1.392(2) . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(2) . ?
C35 C36 1.395(2) . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.397(2) . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 C52 1.396(2) . ?
C48 C49 1.390(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
B61 B62 1.591(2) . ?
B61 C71 1.598(2) . ?
B61 P65 1.8964(17) . ?
B62 C80 1.592(2) . ?
B62 P63 1.9018(18) . ?
P63 C64 1.8115(15) . ?
P63 C89 1.8203(16) . ?
P63 C95 1.8319(16) . ?
C64 P65 1.8174(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P65 C107 1.8178(15) . ?
P65 C101 1.8342(16) . ?
C71 C76 1.416(2) . ?
C71 C72 1.418(2) . ?
C72 C73 1.393(2) . ?
C72 C77 1.509(2) . ?
C73 C74 1.389(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(2) . ?
C74 C78 1.511(2) . ?
C75 C76 1.398(2) . ?
C75 H75 0.9500 . ?
C76 C79 1.506(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C85 1.413(2) . ?
C80 C81 1.420(2) . ?
C81 C82 1.390(2) . ?
C81 C86 1.511(2) . ?
C82 C83 1.388(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(2) . ?
C83 C87 1.507(2) . ?
C84 C85 1.393(2) . ?
C84 H84 0.9500 . ?
C85 C88 1.508(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C94 1.385(2) . ?
C89 C90 1.397(2) . ?
C90 C91 1.382(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.375(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.386(2) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.391(2) . ?
C95 C96 1.394(2) . ?
C96 C97 1.387(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.380(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.384(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.385(2) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.391(2) . ?
C101 C106 1.395(2) . ?
C102 C103 1.392(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.374(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.376(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.382(2) . ?
C107 C112 1.391(2) . ?
C108 C109 1.387(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.375(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.376(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.384(2) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C121 C123 1.377(3) 2_566 ?
C121 C122 1.379(3) . ?
C121 H121 0.9500 . ?
C122 C123 1.383(3) . ?
C122 H122 0.9500 . ?
C123 C121 1.377(3) 2_566 ?
C123 H123 0.9500 . ?
C124 C126 1.373(3) 2_675 ?
C124 C125 1.384(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(3) . ?
C125 H125 0.9500 . ?
C126 C124 1.372(3) 2_675 ?
C126 H126 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
C11 B1 B2 128.73(14) . . ?
C11 B1 P5 120.84(11) . . ?
B2 B1 P5 110.42(11) . . ?
B1 B2 C20 128.90(14) . . ?
B1 B2 P3 110.44(11) . . ?
C20 B2 P3 120.59(11) . . ?
C4 P3 C29 107.18(7) . . ?
C4 P3 C35 102.65(7) . . ?
C29 P3 C35 102.54(7) . . ?
C4 P3 B2 106.18(7) . . ?
C29 P3 B2 117.33(7) . . ?
C35 P3 B2 119.53(7) . . ?
P3 C4 P5 107.02(8) . . ?
P3 C4 H4A 110.3 . . ?
P5 C4 H4A 110.3 . . ?
P3 C4 H4B 110.3 . . ?
P5 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
C4 P5 C47 106.47(7) . . ?
C4 P5 C41 102.14(7) . . ?
C47 P5 C41 104.16(7) . . ?
C4 P5 B1 105.83(7) . . ?
C47 P5 B1 116.76(7) . . ?
C41 P5 B1 119.87(7) . . ?
C12 C11 C16 116.25(14) . . ?
C12 C11 B1 123.54(13) . . ?
C16 C11 B1 120.16(13) . . ?
C13 C12 C11 121.14(14) . . ?
C13 C12 C17 117.26(14) . . ?
C11 C12 C17 121.59(14) . . ?
C14 C13 C12 122.18(15) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 117.15(15) . . ?
C13 C14 C18 121.81(16) . . ?
C15 C14 C18 121.04(16) . . ?
C16 C15 C14 122.41(15) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 120.84(14) . . ?
C15 C16 C19 117.85(14) . . ?
C11 C16 C19 121.29(14) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 116.51(14) . . ?
C25 C20 B2 123.68(13) . . ?
C21 C20 B2 119.80(13) . . ?
C22 C21 C20 120.58(14) . . ?
C22 C21 C26 118.19(14) . . ?
C20 C21 C26 121.23(14) . . ?
C23 C22 C21 122.48(15) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 117.23(14) . . ?
C24 C23 C27 122.10(16) . . ?
C22 C23 C27 120.64(15) . . ?
C23 C24 C25 122.09(15) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 121.08(14) . . ?
C24 C25 C28 117.39(14) . . ?
C20 C25 C28 121.52(14) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.89(15) . . ?
C34 C29 P3 119.45(13) . . ?
C30 C29 P3 121.65(13) . . ?
C31 C30 C29 120.36(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.02(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.20(17) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.98(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.54(17) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C40 C35 C36 118.93(15) . . ?
C40 C35 P3 123.20(13) . . ?
C36 C35 P3 117.85(12) . . ?
C37 C36 C35 120.67(18) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.60(19) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.52(17) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.38(19) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.86(18) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C46 119.24(14) . . ?
C42 C41 P5 123.56(12) . . ?
C46 C41 P5 117.18(11) . . ?
C43 C42 C41 120.13(15) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.99(15) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.41(15) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.70(15) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.51(15) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 118.61(15) . . ?
C48 C47 P5 119.14(13) . . ?
C52 C47 P5 122.23(13) . . ?
C47 C48 C49 120.40(17) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.45(18) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.71(16) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 120.43(18) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.40(17) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
B62 B61 C71 129.48(14) . . ?
B62 B61 P65 109.72(11) . . ?
C71 B61 P65 120.79(11) . . ?
B61 B62 C80 129.65(14) . . ?
B61 B62 P63 111.07(11) . . ?
C80 B62 P63 119.28(11) . . ?
C64 P63 C89 106.20(7) . . ?
C64 P63 C95 104.23(7) . . ?
C89 P63 C95 102.56(7) . . ?
C64 P63 B62 105.69(7) . . ?
C89 P63 B62 117.78(7) . . ?
C95 P63 B62 119.03(7) . . ?
P63 C64 P65 106.94(8) . . ?
P63 C64 H64A 110.3 . . ?
P65 C64 H64A 110.3 . . ?
P63 C64 H64B 110.3 . . ?
P65 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C64 P65 C107 105.92(7) . . ?
C64 P65 C101 103.75(7) . . ?
C107 P65 C101 102.14(7) . . ?
C64 P65 B61 106.51(7) . . ?
C107 P65 B61 117.37(7) . . ?
C101 P65 B61 119.67(7) . . ?
C76 C71 C72 116.35(14) . . ?
C76 C71 B61 122.96(13) . . ?
C72 C71 B61 120.67(13) . . ?
C73 C72 C71 120.74(14) . . ?
C73 C72 C77 118.24(14) . . ?
C71 C72 C77 121.01(14) . . ?
C74 C73 C72 122.56(15) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C73 117.02(15) . . ?
C75 C74 C78 121.13(15) . . ?
C73 C74 C78 121.85(15) . . ?
C74 C75 C76 122.11(14) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C71 121.12(14) . . ?
C75 C76 C79 117.55(14) . . ?
C71 C76 C79 121.32(14) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C85 C80 C81 117.03(13) . . ?
C85 C80 B62 122.32(13) . . ?
C81 C80 B62 120.64(13) . . ?
C82 C81 C80 120.30(14) . . ?
C82 C81 C86 118.10(14) . . ?
C80 C81 C86 121.54(13) . . ?
C83 C82 C81 122.43(14) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C84 C83 C82 117.33(14) . . ?
C84 C83 C87 121.34(15) . . ?
C82 C83 C87 121.32(15) . . ?
C83 C84 C85 122.11(14) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 H84 118.9 . . ?
C84 C85 C80 120.68(14) . . ?
C84 C85 C88 117.71(13) . . ?
C80 C85 C88 121.59(13) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 118.97(15) . . ?
C94 C89 P63 119.48(13) . . ?
C90 C89 P63 121.55(13) . . ?
C91 C90 C89 120.42(17) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C92 C91 C90 120.17(18) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C93 C92 C91 119.72(17) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 120.80(18) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C89 C94 C93 119.90(17) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C100 C95 C96 118.32(15) . . ?
C100 C95 P63 119.13(12) . . ?
C96 C95 P63 122.36(12) . . ?
C97 C96 C95 120.89(16) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C98 C97 C96 120.10(16) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 119.61(16) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C98 C99 C100 120.38(16) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
C99 C100 C95 120.68(16) . . ?
C99 C100 H100 119.7 . . ?
C95 C100 H100 119.7 . . ?
C102 C101 C106 118.61(15) . . ?
C102 C101 P65 122.82(13) . . ?
C106 C101 P65 118.41(13) . . ?
C101 C102 C103 120.24(18) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 120.29(19) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.11(17) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.17(19) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C105 C106 C101 120.55(18) . . ?
C105 C106 H106 119.7 . . ?
C101 C106 H106 119.7 . . ?
C108 C107 C112 119.28(15) . . ?
C108 C107 P65 119.80(12) . . ?
C112 C107 P65 120.92(13) . . ?
C107 C108 C109 119.79(17) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C110 C109 C108 120.50(18) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C109 C110 C111 120.23(16) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C112 119.57(18) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C111 C112 C107 120.62(18) . . ?
C111 C112 H112 119.7 . . ?
C107 C112 H112 119.7 . . ?
C123 C121 C122 119.75(18) 2_566 . ?
C123 C121 H121 120.1 2_566 . ?
C122 C121 H121 120.1 . . ?
C121 C122 C123 120.18(18) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C121 C123 C122 120.07(18) 2_566 . ?
C121 C123 H123 120.0 2_566 . ?
C122 C123 H123 120.0 . . ?
C126 C124 C125 119.98(19) 2_675 . ?
C126 C124 H124 120.0 2_675 . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 119.92(19) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C126 C125 120.11(18) 2_675 . ?
C124 C126 H126 119.9 2_675 . ?
C125 C126 H126 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 B2 C20 -7.6(3) . . . . ?
P5 B1 B2 C20 173.75(12) . . . . ?
C11 B1 B2 P3 175.30(12) . . . . ?
P5 B1 B2 P3 -3.37(14) . . . . ?
B1 B2 P3 C4 2.70(13) . . . . ?
C20 B2 P3 C4 -174.69(11) . . . . ?
B1 B2 P3 C29 122.46(11) . . . . ?
C20 B2 P3 C29 -54.94(14) . . . . ?
B1 B2 P3 C35 -112.54(12) . . . . ?
C20 B2 P3 C35 70.07(14) . . . . ?
C29 P3 C4 P5 -126.98(8) . . . . ?
C35 P3 C4 P5 125.43(8) . . . . ?
B2 P3 C4 P5 -0.81(10) . . . . ?
P3 C4 P5 C47 -125.86(8) . . . . ?
P3 C4 P5 C41 125.21(8) . . . . ?
P3 C4 P5 B1 -0.98(10) . . . . ?
C11 B1 P5 C4 -175.98(11) . . . . ?
B2 B1 P5 C4 2.81(13) . . . . ?
C11 B1 P5 C47 -57.75(14) . . . . ?
B2 B1 P5 C47 121.03(11) . . . . ?
C11 B1 P5 C41 69.51(14) . . . . ?
B2 B1 P5 C41 -111.70(11) . . . . ?
B2 B1 C11 C12 114.80(18) . . . . ?
P5 B1 C11 C12 -66.66(18) . . . . ?
B2 B1 C11 C16 -62.4(2) . . . . ?
P5 B1 C11 C16 116.13(14) . . . . ?
C16 C11 C12 C13 -1.6(2) . . . . ?
B1 C11 C12 C13 -178.94(14) . . . . ?
C16 C11 C12 C17 177.41(14) . . . . ?
B1 C11 C12 C17 0.1(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C17 C12 C13 C14 -178.88(15) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C12 C13 C14 C18 -178.26(15) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C18 C14 C15 C16 178.30(15) . . . . ?
C14 C15 C16 C11 -0.3(2) . . . . ?
C14 C15 C16 C19 178.07(15) . . . . ?
C12 C11 C16 C15 1.7(2) . . . . ?
B1 C11 C16 C15 179.06(14) . . . . ?
C12 C11 C16 C19 -176.61(14) . . . . ?
B1 C11 C16 C19 0.8(2) . . . . ?
B1 B2 C20 C25 114.89(18) . . . . ?
P3 B2 C20 C25 -68.25(18) . . . . ?
B1 B2 C20 C21 -64.0(2) . . . . ?
P3 B2 C20 C21 112.89(14) . . . . ?
C25 C20 C21 C22 1.6(2) . . . . ?
B2 C20 C21 C22 -179.44(14) . . . . ?
C25 C20 C21 C26 -178.39(14) . . . . ?
B2 C20 C21 C26 0.6(2) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C26 C21 C22 C23 179.36(15) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C21 C22 C23 C27 176.99(15) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C27 C23 C24 C25 -176.32(15) . . . . ?
C23 C24 C25 C20 -0.7(2) . . . . ?
C23 C24 C25 C28 179.51(15) . . . . ?
C21 C20 C25 C24 -1.0(2) . . . . ?
B2 C20 C25 C24 -179.90(14) . . . . ?
C21 C20 C25 C28 178.83(14) . . . . ?
B2 C20 C25 C28 -0.1(2) . . . . ?
C4 P3 C29 C34 145.20(13) . . . . ?
C35 P3 C29 C34 -107.13(14) . . . . ?
B2 P3 C29 C34 25.97(16) . . . . ?
C4 P3 C29 C30 -35.60(15) . . . . ?
C35 P3 C29 C30 72.08(15) . . . . ?
B2 P3 C29 C30 -154.82(13) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
P3 C29 C30 C31 -179.17(13) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C29 0.8(3) . . . . ?
C30 C29 C34 C33 -0.8(3) . . . . ?
P3 C29 C34 C33 178.44(14) . . . . ?
C4 P3 C35 C40 127.42(14) . . . . ?
C29 P3 C35 C40 16.32(16) . . . . ?
B2 P3 C35 C40 -115.49(15) . . . . ?
C4 P3 C35 C36 -54.23(14) . . . . ?
C29 P3 C35 C36 -165.34(12) . . . . ?
B2 P3 C35 C36 62.86(15) . . . . ?
C40 C35 C36 C37 -1.6(2) . . . . ?
P3 C35 C36 C37 180.00(13) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C37 C38 C39 C40 -0.9(3) . . . . ?
C36 C35 C40 C39 1.7(3) . . . . ?
P3 C35 C40 C39 -179.95(14) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
C4 P5 C41 C42 127.53(14) . . . . ?
C47 P5 C41 C42 16.84(15) . . . . ?
B1 P5 C41 C42 -116.03(14) . . . . ?
C4 P5 C41 C46 -53.84(13) . . . . ?
C47 P5 C41 C46 -164.53(12) . . . . ?
B1 P5 C41 C46 62.60(14) . . . . ?
C46 C41 C42 C43 1.4(2) . . . . ?
P5 C41 C42 C43 -179.98(13) . . . . ?
C41 C42 C43 C44 -1.1(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C44 C45 C46 C41 -0.4(2) . . . . ?
C42 C41 C46 C45 -0.7(2) . . . . ?
P5 C41 C46 C45 -179.38(12) . . . . ?
C4 P5 C47 C48 124.71(13) . . . . ?
C41 P5 C47 C48 -127.79(13) . . . . ?
B1 P5 C47 C48 6.83(16) . . . . ?
C4 P5 C47 C52 -53.23(15) . . . . ?
C41 P5 C47 C52 54.27(15) . . . . ?
B1 P5 C47 C52 -171.11(13) . . . . ?
C52 C47 C48 C49 -0.1(2) . . . . ?
P5 C47 C48 C49 -178.13(13) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 C47 0.0(3) . . . . ?
C48 C47 C52 C51 0.1(2) . . . . ?
P5 C47 C52 C51 178.04(13) . . . . ?
C71 B61 B62 C80 -3.7(3) . . . . ?
P65 B61 B62 C80 177.65(13) . . . . ?
C71 B61 B62 P63 176.44(12) . . . . ?
P65 B61 B62 P63 -2.24(13) . . . . ?
B61 B62 P63 C64 2.78(13) . . . . ?
C80 B62 P63 C64 -177.12(11) . . . . ?
B61 B62 P63 C89 121.17(11) . . . . ?
C80 B62 P63 C89 -58.73(14) . . . . ?
B61 B62 P63 C95 -113.83(11) . . . . ?
C80 B62 P63 C95 66.27(14) . . . . ?
C89 P63 C64 P65 -127.92(8) . . . . ?
C95 P63 C64 P65 124.18(8) . . . . ?
B62 P63 C64 P65 -2.06(10) . . . . ?
P63 C64 P65 C107 -124.79(8) . . . . ?
P63 C64 P65 C101 128.05(8) . . . . ?
P63 C64 P65 B61 0.88(10) . . . . ?
B62 B61 P65 C64 0.89(12) . . . . ?
C71 B61 P65 C64 -177.93(11) . . . . ?
B62 B61 P65 C107 119.29(11) . . . . ?
C71 B61 P65 C107 -59.52(14) . . . . ?
B62 B61 P65 C101 -116.13(11) . . . . ?
C71 B61 P65 C101 65.06(14) . . . . ?
B62 B61 C71 C76 112.00(18) . . . . ?
P65 B61 C71 C76 -69.44(17) . . . . ?
B62 B61 C71 C72 -66.1(2) . . . . ?
P65 B61 C71 C72 112.47(14) . . . . ?
C76 C71 C72 C73 2.8(2) . . . . ?
B61 C71 C72 C73 -179.01(14) . . . . ?
C76 C71 C72 C77 -175.92(14) . . . . ?
B61 C71 C72 C77 2.3(2) . . . . ?
C71 C72 C73 C74 -0.2(2) . . . . ?
C77 C72 C73 C74 178.52(15) . . . . ?
C72 C73 C74 C75 -2.4(2) . . . . ?
C72 C73 C74 C78 176.70(15) . . . . ?
C73 C74 C75 C76 2.4(2) . . . . ?
C78 C74 C75 C76 -176.71(15) . . . . ?
C74 C75 C76 C71 0.2(2) . . . . ?
C74 C75 C76 C79 -178.78(14) . . . . ?
C72 C71 C76 C75 -2.8(2) . . . . ?
B61 C71 C76 C75 179.06(14) . . . . ?
C72 C71 C76 C79 176.16(14) . . . . ?
B61 C71 C76 C79 -2.0(2) . . . . ?
B61 B62 C80 C85 110.21(18) . . . . ?
P63 B62 C80 C85 -69.91(17) . . . . ?
B61 B62 C80 C81 -68.3(2) . . . . ?
P63 B62 C80 C81 111.60(14) . . . . ?
C85 C80 C81 C82 3.5(2) . . . . ?
B62 C80 C81 C82 -177.90(14) . . . . ?
C85 C80 C81 C86 -173.66(14) . . . . ?
B62 C80 C81 C86 4.9(2) . . . . ?
C80 C81 C82 C83 -1.1(2) . . . . ?
C86 C81 C82 C83 176.17(15) . . . . ?
C81 C82 C83 C84 -1.8(2) . . . . ?
C81 C82 C83 C87 179.42(15) . . . . ?
C82 C83 C84 C85 2.1(2) . . . . ?
C87 C83 C84 C85 -179.05(14) . . . . ?
C83 C84 C85 C80 0.4(2) . . . . ?
C83 C84 C85 C88 -177.85(14) . . . . ?
C81 C80 C85 C84 -3.2(2) . . . . ?
B62 C80 C85 C84 178.29(14) . . . . ?
C81 C80 C85 C88 174.97(14) . . . . ?
B62 C80 C85 C88 -3.6(2) . . . . ?
C64 P63 C89 C94 121.67(13) . . . . ?
C95 P63 C89 C94 -129.25(13) . . . . ?
B62 P63 C89 C94 3.54(16) . . . . ?
C64 P63 C89 C90 -58.67(15) . . . . ?
C95 P63 C89 C90 50.41(15) . . . . ?
B62 P63 C89 C90 -176.80(13) . . . . ?
C94 C89 C90 C91 0.4(3) . . . . ?
P63 C89 C90 C91 -179.24(14) . . . . ?
C89 C90 C91 C92 0.1(3) . . . . ?
C90 C91 C92 C93 -1.0(3) . . . . ?
C91 C92 C93 C94 1.4(3) . . . . ?
C90 C89 C94 C93 0.0(3) . . . . ?
P63 C89 C94 C93 179.66(13) . . . . ?
C92 C93 C94 C89 -0.9(3) . . . . ?
C64 P63 C95 C100 -48.12(14) . . . . ?
C89 P63 C95 C100 -158.69(13) . . . . ?
B62 P63 C95 C100 69.25(15) . . . . ?
C64 P63 C95 C96 136.90(13) . . . . ?
C89 P63 C95 C96 26.33(15) . . . . ?
B62 P63 C95 C96 -105.72(14) . . . . ?
C100 C95 C96 C97 0.7(2) . . . . ?
P63 C95 C96 C97 175.73(13) . . . . ?
C95 C96 C97 C98 0.4(3) . . . . ?
C96 C97 C98 C99 -1.2(3) . . . . ?
C97 C98 C99 C100 0.9(3) . . . . ?
C98 C99 C100 C95 0.3(3) . . . . ?
C96 C95 C100 C99 -1.1(2) . . . . ?
P63 C95 C100 C99 -176.25(13) . . . . ?
C64 P65 C101 C102 132.88(14) . . . . ?
C107 P65 C101 C102 22.91(15) . . . . ?
B61 P65 C101 C102 -108.68(14) . . . . ?
C64 P65 C101 C106 -51.81(14) . . . . ?
C107 P65 C101 C106 -161.78(13) . . . . ?
B61 P65 C101 C106 66.63(15) . . . . ?
C106 C101 C102 C103 1.7(2) . . . . ?
P65 C101 C102 C103 177.00(13) . . . . ?
C101 C102 C103 C104 -0.3(3) . . . . ?
C102 C103 C104 C105 -0.9(3) . . . . ?
C103 C104 C105 C106 0.6(3) . . . . ?
C104 C105 C106 C101 0.9(3) . . . . ?
C102 C101 C106 C105 -2.0(2) . . . . ?
P65 C101 C106 C105 -177.50(13) . . . . ?
C64 P65 C107 C108 138.94(13) . . . . ?
C101 P65 C107 C108 -112.74(13) . . . . ?
B61 P65 C107 C108 20.22(15) . . . . ?
C64 P65 C107 C112 -41.02(15) . . . . ?
C101 P65 C107 C112 67.30(15) . . . . ?
B61 P65 C107 C112 -159.74(13) . . . . ?
C112 C107 C108 C109 -0.2(2) . . . . ?
P65 C107 C108 C109 179.89(13) . . . . ?
C107 C108 C109 C110 0.5(3) . . . . ?
C108 C109 C110 C111 -0.5(3) . . . . ?
C109 C110 C111 C112 0.2(3) . . . . ?
C110 C111 C112 C107 0.1(3) . . . . ?
C108 C107 C112 C111 -0.2(3) . . . . ?
P65 C107 C112 C111 179.81(14) . . . . ?
C123 C121 C122 C123 -0.3(3) 2_566 . . . ?
C121 C122 C123 C121 0.3(3) . . . 2_566 ?
C126 C124 C125 C126 0.1(3) 2_675 . . . ?
C124 C125 C126 C124 -0.1(3) . . . 2_675 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.045
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1418157'
_audit_update_record             
;
2015-08-11 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_4                   
;
PROBLEM: Hirshfeld Test Diff for    P2     --  B1      ..        7.9 su
RESPONSE: RESPONSE: The donor-acceptor bond between P2 and B1 can not be well described by the spherical atom model. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 B2 P2'

_chemical_formula_sum            'C24 H40 B2 P2'
_chemical_formula_weight         412.12

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.4899(9)
_cell_length_b                   13.6443(12)
_cell_length_c                   9.7286(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.393(3)
_cell_angle_gamma                90.00
_cell_volume                     1242.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3228
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2533
_reflns_number_gt                2062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0864P)²+1.3472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2533
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 -0.0118(3) 0.0323(2) 0.4321(3) 0.0243(6) Uani 1 1 d . . .
P2 P 0.15072(6) 0.05360(5) 0.34451(6) 0.0192(2) Uani 1 1 d . . .
C3 C 0.3177(3) 0.0002(3) 0.4176(3) 0.0405(8) Uani 1 1 d . . .
H3A H 0.3902 0.0180 0.3609 0.061 Uiso 1 1 calc R . .
H3B H 0.3080 -0.0713 0.4193 0.061 Uiso 1 1 calc R . .
H3C H 0.3468 0.0245 0.5128 0.061 Uiso 1 1 calc R . .
C4 C 0.1905(3) 0.1828(2) 0.3308(3) 0.0355(7) Uani 1 1 d . . .
H4A H 0.2716 0.1907 0.2809 0.053 Uiso 1 1 calc R . .
H4B H 0.2147 0.2110 0.4243 0.053 Uiso 1 1 calc R . .
H4C H 0.1069 0.2166 0.2797 0.053 Uiso 1 1 calc R . .
C5 C 0.1261(3) 0.0162(3) 0.1631(3) 0.0391(7) Uani 1 1 d . . .
H5A H 0.2091 0.0365 0.1220 0.059 Uiso 1 1 calc R . .
H5B H 0.0398 0.0472 0.1123 0.059 Uiso 1 1 calc R . .
H5C H 0.1160 -0.0552 0.1571 0.059 Uiso 1 1 calc R . .
C6 C -0.1504(3) 0.08883(19) 0.3512(3) 0.0248(6) Uani 1 1 d . . .
C7 C -0.1843(3) 0.18599(19) 0.3847(3) 0.0249(6) Uani 1 1 d . . .
C8 C -0.3013(3) 0.23439(19) 0.3094(3) 0.0239(6) Uani 1 1 d . . .
H8 H -0.3214 0.2997 0.3341 0.029 Uiso 1 1 calc R . .
C9 C -0.3896(3) 0.18961(19) 0.1990(3) 0.0235(6) Uani 1 1 d . . .
C10 C -0.3612(3) 0.0931(2) 0.1698(3) 0.0257(6) Uani 1 1 d . . .
H10 H -0.4228 0.0602 0.0976 0.031 Uiso 1 1 calc R . .
C11 C -0.2451(3) 0.04253(19) 0.2429(3) 0.0264(6) Uani 1 1 d . . .
C12 C -0.0959(3) 0.2402(2) 0.5048(3) 0.0315(6) Uani 1 1 d . . .
H12A H -0.1559 0.2885 0.5423 0.047 Uiso 1 1 calc R . .
H12B H -0.0165 0.2737 0.4717 0.047 Uiso 1 1 calc R . .
H12C H -0.0581 0.1934 0.5780 0.047 Uiso 1 1 calc R . .
C13 C -0.5096(3) 0.2455(2) 0.1115(3) 0.0316(6) Uani 1 1 d . . .
H13A H -0.5888 0.2007 0.0792 0.047 Uiso 1 1 calc R . .
H13B H -0.4750 0.2743 0.0309 0.047 Uiso 1 1 calc R . .
H13C H -0.5427 0.2977 0.1676 0.047 Uiso 1 1 calc R . .
C14 C -0.2262(3) -0.0639(2) 0.2081(3) 0.0336(7) Uani 1 1 d . . .
H14A H -0.3072 -0.0854 0.1390 0.050 Uiso 1 1 calc R . .
H14B H -0.2216 -0.1036 0.2927 0.050 Uiso 1 1 calc R . .
H14C H -0.1375 -0.0719 0.1700 0.050 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
B1 B1 1.573(6) 3_556 ?
B1 C6 1.615(4) . ?
B1 P2 1.902(3) . ?
P2 C3 1.784(3) . ?
P2 C4 1.812(3) . ?
P2 C5 1.815(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.415(4) . ?
C6 C11 1.417(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.515(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 C13 1.512(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.509(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 B1 C6 132.1(3) 3_556 . ?
B1 B1 P2 116.6(3) 3_556 . ?
C6 B1 P2 111.34(19) . . ?
C3 P2 C4 104.16(16) . . ?
C3 P2 C5 103.77(15) . . ?
C4 P2 C5 101.36(15) . . ?
C3 P2 B1 119.43(14) . . ?
C4 P2 B1 112.07(14) . . ?
C5 P2 B1 114.04(14) . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 116.6(2) . . ?
C7 C6 B1 122.2(2) . . ?
C11 C6 B1 121.1(2) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 C12 117.9(2) . . ?
C6 C7 C12 121.1(2) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C13 121.2(2) . . ?
C8 C9 C13 121.1(2) . . ?
C9 C10 C11 122.0(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 120.8(2) . . ?
C10 C11 C14 118.3(2) . . ?
C6 C11 C14 120.8(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 B1 P2 C3 0.4(4) 3_556 . . . ?
C6 B1 P2 C3 178.78(19) . . . . ?
B1 B1 P2 C4 -121.7(3) 3_556 . . . ?
C6 B1 P2 C4 56.7(2) . . . . ?
B1 B1 P2 C5 123.9(3) 3_556 . . . ?
C6 B1 P2 C5 -57.8(2) . . . . ?
B1 B1 C6 C7 88.2(5) 3_556 . . . ?
P2 B1 C6 C7 -89.8(3) . . . . ?
B1 B1 C6 C11 -91.3(5) 3_556 . . . ?
P2 B1 C6 C11 90.7(3) . . . . ?
C11 C6 C7 C8 -3.1(4) . . . . ?
B1 C6 C7 C8 177.4(2) . . . . ?
C11 C6 C7 C12 176.0(3) . . . . ?
B1 C6 C7 C12 -3.5(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C12 C7 C8 C9 -179.0(2) . . . . ?
C7 C8 C9 C10 2.9(4) . . . . ?
C7 C8 C9 C13 -175.4(2) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C13 C9 C10 C11 175.4(3) . . . . ?
C9 C10 C11 C6 -0.1(4) . . . . ?
C9 C10 C11 C14 177.4(3) . . . . ?
C7 C6 C11 C10 3.1(4) . . . . ?
B1 C6 C11 C10 -177.4(2) . . . . ?
C7 C6 C11 C14 -174.4(3) . . . . ?
B1 C6 C11 C14 5.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.074


_vrf_PLAT230_tsk220              
;
PROBLEM: Hirshfeld Test Diff for    P2     --  B1      ..        7.9 su    
RESPONSE: The donor-acceptor bond between P2 and B1 can not be well described
by the spherical atom model. 
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
