# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sd15
_database_code_depnum_ccdc_archive 'CCDC 1853106'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C16 H32 B2 Cl2 P2'

_chemical_formula_sum            'C16 H32 B2 Cl2 P2'

_chemical_formula_weight         378.88



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'
Cl Cl 0.1484 0.1585 '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                   7.1272(1)

_cell_length_b                   13.1027(2)

_cell_length_c                   13.4944(2)

_cell_angle_alpha                118.878(1)

_cell_angle_beta                 98.4660(1)

_cell_angle_gamma                90.718(1)

_cell_volume                     1086.35(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    9250

_cell_measurement_theta_min      2.90

_cell_measurement_theta_max      33.96



_exptl_crystal_description       rectangular

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.46

_exptl_crystal_size_mid          0.44

_exptl_crystal_size_min          0.18

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.158

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             404

_exptl_absorpt_coefficient_mu    0.441

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8223

_exptl_absorpt_correction_T_max  0.9257

_exptl_absorpt_process_details   'Bruker APEX2'



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            26414

_diffrn_reflns_av_R_equivalents  0.0263

_diffrn_reflns_av_sigmaI/netI    0.0277

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -20

_diffrn_reflns_limit_k_max       20

_diffrn_reflns_limit_l_min       -21

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         1.78

_diffrn_reflns_theta_max         33.73

_reflns_number_total             8626

_reflns_number_gt                6658

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1027P)²+0.8172P] 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         8626

_refine_ls_number_parameters     281

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0814

_refine_ls_R_factor_gt           0.0639

_refine_ls_wR_factor_ref         0.1886

_refine_ls_wR_factor_gt          0.1734

_refine_ls_goodness_of_fit_ref   1.034

_refine_ls_restrained_S_all      1.034

_refine_ls_shift/su_max          0.006

_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 0.6280(2) 0.12348(15) 0.22853(15) 0.0241(3) Uani 1 1 d . . .
H1 H 0.705(4) 0.168(3) 0.219(2) 0.034(7) Uiso 1 1 d . . .
C2 C 0.6786(3) 0.08194(16) 0.30525(16) 0.0250(3) Uani 1 1 d . . .
C3 C 0.5443(3) 0.01054(17) 0.31517(18) 0.0311(4) Uani 1 1 d . . .
H3 H 0.584(4) -0.018(3) 0.363(3) 0.035(7) Uiso 1 1 d . . .
C4 C 0.3637(3) -0.01858(19) 0.2489(2) 0.0349(4) Uani 1 1 d . . .
H4 H 0.278(4) -0.069(3) 0.253(3) 0.038(7) Uiso 1 1 d . . .
C5 C 0.3149(3) 0.02215(18) 0.17163(18) 0.0309(4) Uani 1 1 d . . .
H5 H 0.197(6) 0.012(3) 0.137(3) 0.064(11) Uiso 1 1 d . . .
C6 C 0.4479(2) 0.09340(15) 0.16065(15) 0.0241(3) Uani 1 1 d . . .
C7 C 0.4033(3) 0.13384(18) 0.07322(16) 0.0290(3) Uani 1 1 d . . .
H7A H 0.322(4) 0.076(3) 0.005(3) 0.036(7) Uiso 1 1 d . . .
H7B H 0.513(4) 0.150(3) 0.055(3) 0.039(7) Uiso 1 1 d . . .
P1 P 0.26998(6) 0.26183(4) 0.11854(4) 0.02440(11) Uani 1 1 d . . .
Cl1 Cl 0.43695(9) 0.38433(5) 0.26419(5) 0.04101(14) Uani 1 1 d . . .
B1 B 0.0231(3) 0.2358(2) 0.1447(2) 0.0354(5) Uani 1 1 d . . .
H1A H 0.0351 0.2169 0.2072 0.053 Uiso 1 1 calc R . .
H1B H -0.0498 0.1704 0.0745 0.053 Uiso 1 1 calc R . .
H1C H -0.0433 0.3066 0.1659 0.053 Uiso 1 1 calc R . .
C8 C 0.2755(4) 0.3115(2) 0.0124(2) 0.0387(5) Uani 1 1 d . . .
C9 C 0.1511(5) 0.2154(3) -0.1003(2) 0.0608(8) Uani 1 1 d . . .
H9A H 0.1483 0.2368 -0.1607 0.091 Uiso 1 1 calc R . .
H9B H 0.0212 0.2084 -0.0870 0.091 Uiso 1 1 calc R . .
H9C H 0.2054 0.1404 -0.1242 0.091 Uiso 1 1 calc R . .
C10 C 0.1890(6) 0.4288(4) 0.0566(4) 0.0647(10) Uani 1 1 d . . .
H10A H 0.070(6) 0.418(4) 0.069(3) 0.064(11) Uiso 1 1 d . . .
H10B H 0.190(8) 0.449(5) 0.010(5) 0.103(17) Uiso 1 1 d . . .
H10C H 0.270(5) 0.487(3) 0.132(3) 0.054(10) Uiso 1 1 d . . .
C11 C 0.4776(5) 0.3266(4) -0.0066(4) 0.0561(8) Uani 1 1 d . . .
H11C H 0.537(6) 0.380(4) 0.048(4) 0.062(12) Uiso 1 1 d . . .
H11A H 0.530(5) 0.259(3) -0.034(3) 0.051(9) Uiso 1 1 d . . .
H11B H 0.462(6) 0.360(4) -0.051(4) 0.065(11) Uiso 1 1 d . . .
C12 C 0.8765(3) 0.11517(18) 0.37506(17) 0.0288(3) Uani 1 1 d . . .
H12A H 0.923(4) 0.055(3) 0.377(2) 0.033(7) Uiso 1 1 d . . .
H12B H 0.957(4) 0.133(3) 0.340(3) 0.038(7) Uiso 1 1 d . . .
P2 P 0.88851(7) 0.23246(4) 0.52362(4) 0.02657(12) Uani 1 1 d . . .
Cl2 Cl 0.72705(8) 0.35184(5) 0.50908(6) 0.04217(14) Uani 1 1 d . . .
B2 B 0.8002(4) 0.1792(3) 0.6184(2) 0.0383(5) Uani 1 1 d . . .
H2A H 0.6737 0.1364 0.5818 0.057 Uiso 1 1 calc R . .
H2B H 0.7924 0.2465 0.6934 0.057 Uiso 1 1 calc R . .
H2C H 0.8889 0.1273 0.6289 0.057 Uiso 1 1 calc R . .
C13 C 1.1323(3) 0.3054(2) 0.57431(19) 0.0353(4) Uani 1 1 d . . .
C14 C 1.2619(3) 0.2070(4) 0.5700(3) 0.0648(9) Uani 1 1 d . . .
H14A H 1.3957 0.2394 0.5961 0.097 Uiso 1 1 calc R . .
H14B H 1.2452 0.1419 0.4910 0.097 Uiso 1 1 calc R . .
H14C H 1.2252 0.1787 0.6204 0.097 Uiso 1 1 calc R . .
C15 C 1.1415(5) 0.4048(3) 0.6975(3) 0.0584(8) Uani 1 1 d . . .
H15A H 1.106(6) 0.375(4) 0.753(4) 0.081(13) Uiso 1 1 d . . .
H15B H 1.070(5) 0.454(3) 0.686(3) 0.043(9) Uiso 1 1 d . . .
H15C H 1.249(7) 0.440(4) 0.722(4) 0.080(13) Uiso 1 1 d . . .
C16 C 1.1867(5) 0.3546(4) 0.4989(3) 0.0610(9) Uani 1 1 d . . .
H16A H 1.088(7) 0.404(4) 0.485(4) 0.090(15) Uiso 1 1 d . . .
H16B H 1.196(6) 0.288(4) 0.429(4) 0.065(11) Uiso 1 1 d . . .
H16C H 1.303(7) 0.394(4) 0.536(4) 0.080(13) Uiso 1 1 d . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag






















































C1 C6 1.391(2) . ?
C1 C2 1.392(2) . ?
C1 H1 0.86(3) . ?
C2 C3 1.395(2) . ?
C2 C12 1.505(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.91(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.93(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.87(4) . ?
C6 C7 1.507(3) . ?
C7 P1 1.819(2) . ?
C7 H7A 0.96(3) . ?
C7 H7B 0.91(3) . ?
P1 C8 1.842(2) . ?
P1 B1 1.903(2) . ?
P1 Cl1 2.0179(7) . ?
B1 H1A 0.9800 . ?
B1 H1B 0.9800 . ?
B1 H1C 0.9800 . ?
C8 C11 1.527(4) . ?
C8 C10 1.532(4) . ?
C8 C9 1.551(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.90(4) . ?
C10 H10B 0.80(6) . ?
C10 H10C 1.00(4) . ?
C11 H11C 0.79(4) . ?
C11 H11A 0.89(4) . ?
C11 H11B 0.90(4) . ?
C12 P2 1.833(2) . ?
C12 H12A 0.87(3) . ?
C12 H12B 0.89(3) . ?
P2 C13 1.838(2) . ?
P2 B2 1.899(2) . ?
P2 Cl2 2.0211(7) . ?
B2 H2A 0.9800 . ?
B2 H2B 0.9800 . ?
B2 H2C 0.9800 . ?
C13 C15 1.529(4) . ?
C13 C16 1.531(4) . ?
C13 C14 1.579(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 1.06(5) . ?
C15 H15B 0.88(4) . ?
C15 H15C 0.83(5) . ?
C16 H16A 1.02(5) . ?
C16 H16B 0.94(4) . ?
C16 H16C 0.90(5) . ?



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






































































































C6 C1 C2 121.19(16) . . ?
C6 C1 H1 115.7(19) . . ?
C2 C1 H1 123.1(19) . . ?
C1 C2 C3 119.05(17) . . ?
C1 C2 C12 119.12(16) . . ?
C3 C2 C12 121.84(17) . . ?
C4 C3 C2 120.08(18) . . ?
C4 C3 H3 123.2(18) . . ?
C2 C3 H3 116.6(18) . . ?
C3 C4 C5 120.56(18) . . ?
C3 C4 H4 119.3(19) . . ?
C5 C4 H4 120.0(19) . . ?
C4 C5 C6 119.96(18) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 119(3) . . ?
C1 C6 C5 119.15(17) . . ?
C1 C6 C7 119.46(16) . . ?
C5 C6 C7 121.33(17) . . ?
C6 C7 P1 114.68(13) . . ?
C6 C7 H7A 110.9(18) . . ?
P1 C7 H7A 103.1(18) . . ?
C6 C7 H7B 110.0(19) . . ?
P1 C7 H7B 108.1(19) . . ?
H7A C7 H7B 110(3) . . ?
C7 P1 C8 106.44(10) . . ?
C7 P1 B1 113.33(11) . . ?
C8 P1 B1 115.38(11) . . ?
C7 P1 Cl1 103.53(7) . . ?
C8 P1 Cl1 105.65(9) . . ?
B1 P1 Cl1 111.54(8) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C11 C8 C10 109.5(3) . . ?
C11 C8 C9 110.6(3) . . ?
C10 C8 C9 111.1(3) . . ?
C11 C8 P1 112.19(18) . . ?
C10 C8 P1 107.92(18) . . ?
C9 C8 P1 105.44(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 108(3) . . ?
C8 C10 H10B 107(4) . . ?
H10A C10 H10B 113(5) . . ?
C8 C10 H10C 108(2) . . ?
H10A C10 H10C 109(3) . . ?
H10B C10 H10C 111(4) . . ?
C8 C11 H11C 110(3) . . ?
C8 C11 H11A 111(2) . . ?
H11C C11 H11A 117(4) . . ?
C8 C11 H11B 103(3) . . ?
H11C C11 H11B 97(4) . . ?
H11A C11 H11B 117(3) . . ?
C2 C12 P2 113.57(14) . . ?
C2 C12 H12A 110.5(19) . . ?
P2 C12 H12A 108.0(19) . . ?
C2 C12 H12B 111(2) . . ?
P2 C12 H12B 111(2) . . ?
H12A C12 H12B 102(3) . . ?
C12 P2 C13 107.28(10) . . ?
C12 P2 B2 112.77(11) . . ?
C13 P2 B2 115.21(11) . . ?
C12 P2 Cl2 104.15(7) . . ?
C13 P2 Cl2 104.32(8) . . ?
B2 P2 Cl2 112.18(9) . . ?
P2 B2 H2A 109.5 . . ?
P2 B2 H2B 109.5 . . ?
H2A B2 H2B 109.5 . . ?
P2 B2 H2C 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C15 C13 C16 109.9(3) . . ?
C15 C13 C14 111.4(3) . . ?
C16 C13 C14 111.6(3) . . ?
C15 C13 P2 107.32(17) . . ?
C16 C13 P2 111.98(18) . . ?
C14 C13 P2 104.45(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 113(2) . . ?
C13 C15 H15B 101(2) . . ?
H15A C15 H15B 119(3) . . ?
C13 C15 H15C 109(3) . . ?
H15A C15 H15C 110(4) . . ?
H15B C15 H15C 104(4) . . ?
C13 C16 H16A 114(3) . . ?
C13 C16 H16B 104(3) . . ?
H16A C16 H16B 110(4) . . ?
C13 C16 H16C 104(3) . . ?
H16A C16 H16C 114(4) . . ?
H16B C16 H16C 111(4) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag




C6 C7 P1 Cl1 57.72(15) . . . . ?
C2 C12 P2 Cl2 -44.86(15) . . . . ?
C6 C7 P1 B1 -63.28(18) . . . . ?
C2 C12 P2 B2 77.01(17) . . . . ?



_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        33.73

_diffrn_measured_fraction_theta_full 0.993

_refine_diff_density_max         3.147

_refine_diff_density_min         -0.754

_refine_diff_density_rms         0.102

