# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1430389'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H20 B2 N P'
_chemical_formula_weight         134.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   6.1712(3)
_cell_length_b                   8.0425(5)
_cell_length_c                   10.4934(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.806(4)
_cell_angle_gamma                90.00
_cell_volume                     514.67(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             152
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3019
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.97
_diffrn_reflns_theta_max         67.06
_reflns_number_total             997
_reflns_number_gt                875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1154P)²+0.0961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         997
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 0.99593(14) 0.2500 0.34494(8) 0.0684(5) Uani 1 2 d S . .
H1 H 1.1341 0.1196 0.3842 0.103 Uiso 1 1 d R . .
N1 N 0.4877(4) 0.2500 0.7968(2) 0.0533(7) Uani 1 2 d S . .
C1 C 0.6272(5) 0.3998(4) 0.8080(3) 0.0818(8) Uani 1 1 d . . .
H1A H 0.7179 0.4011 0.8910 0.123 Uiso 1 1 calc R . .
H1B H 0.5363 0.4972 0.7988 0.123 Uiso 1 1 calc R . .
H1C H 0.7184 0.3985 0.7416 0.123 Uiso 1 1 calc R . .
C2 C 0.3535(7) 0.2500 0.9037(4) 0.0812(11) Uani 1 2 d S . .
H2A H 0.4483 0.2606 0.9848 0.122 Uiso 0.50 1 calc PR A -1
H2B H 0.2731 0.1477 0.9023 0.122 Uiso 0.50 1 calc PR A -1
H2C H 0.2528 0.3417 0.8928 0.122 Uiso 0.50 1 calc PR A -1
C3 C 0.3427(7) 0.2500 0.6708(4) 0.0874(13) Uani 1 2 d S . .
H3A H 0.2447 0.1568 0.6664 0.131 Uiso 0.50 1 calc PR B -1
H3B H 0.4301 0.2420 0.6028 0.131 Uiso 0.50 1 calc PR B -1
H3C H 0.2593 0.3512 0.6614 0.131 Uiso 0.50 1 calc PR B -1
B1 B 0.9273(9) 0.2500 0.1591(4) 0.0744(11) Uani 1 2 d S . .
H1D H 1.0530 0.2500 0.1234 0.112 Uiso 1 2 d SR . .
H1E H 0.8473 0.1354 0.1219 0.112 Uiso 1 1 d R . .
B2 B 0.7700(8) 0.2500 0.4520(4) 0.0716(11) Uani 1 2 d S . .
H2D H 0.8363 0.2500 0.5567 0.107 Uiso 1 2 d SR . .
H2E H 0.6734 0.1465 0.4401 0.107 Uiso 1 1 d R . .

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 0.0615(6) 0.0930(8) 0.0506(6) 0.000 0.0080(4) 0.000
N1 0.0625(15) 0.0512(13) 0.0462(13) 0.000 0.0089(10) 0.000
C1 0.0925(18) 0.0730(17) 0.0804(17) -0.0005(13) 0.0150(14) -0.0200(14)
C2 0.089(3) 0.089(3) 0.072(2) 0.000 0.034(2) 0.000
C3 0.089(3) 0.099(3) 0.068(2) 0.000 -0.012(2) 0.000
B1 0.092(3) 0.081(3) 0.050(2) 0.000 0.0095(18) 0.000
B2 0.079(3) 0.071(2) 0.069(2) 0.000 0.0242(19) 0.000

_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 B2 1.920(4) . ?
P1 B1 1.931(4) . ?
P1 H1 1.3742 . ?
N1 C1 1.475(3) . ?
N1 C1 1.475(3) 4_565 ?
N1 C3 1.479(4) . ?
N1 C2 1.492(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
B1 H1D 0.9113 . ?
B1 H1E 1.0897 . ?
B2 H2D 1.1121 . ?
B2 H2E 1.0205 . ?

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
B2 P1 B1 121.6(2) . . ?
B2 P1 H1 107.3 . . ?
B1 P1 H1 109.4 . . ?
C1 N1 C1 109.5(3) . 4_565 ?
C1 N1 C3 109.7(2) . . ?
C1 N1 C3 109.7(2) 4_565 . ?
C1 N1 C2 108.93(19) . . ?
C1 N1 C2 108.93(19) 4_565 . ?
C3 N1 C2 110.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
P1 B1 H1D 110.3 . . ?
P1 B1 H1E 112.3 . . ?
H1D B1 H1E 102.7 . . ?
P1 B2 H2D 112.8 . . ?
P1 B2 H2E 113.1 . . ?
H2D B2 H2E 103.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.051
