# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_4
_database_code_depnum_ccdc_archive 'CCDC 1819146'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H7 B7 Cl I P2'
_chemical_formula_sum            'C2 H7 B7 Cl I P2'
_chemical_formula_weight         331.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9909(6)
_cell_length_b                   7.4346(4)
_cell_length_c                   13.3364(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.7460(10)
_cell_angle_gamma                90
_cell_volume                     1070.88(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33485
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.730
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            32315
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2657
_reflns_number_gt                2613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.2826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2657
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_restrained_S_all      1.379
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.39772(2) 0.70440(2) 0.53770(2) 0.01834(6) Uani 1 1 d . . . . .
Cl1 Cl 1.05161(4) 0.73518(7) 0.92019(4) 0.02255(10) Uani 1 1 d . . . . .
B1 B 0.78463(17) 0.8683(2) 0.84934(15) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.8203 0.9620 0.9224 0.018 Uiso 1 1 calc R U . . .
B2 B 0.81303(18) 0.9127(3) 0.73222(16) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.8647 1.0360 0.7283 0.021 Uiso 1 1 calc R U . . .
B3 B 0.89053(18) 0.7262(2) 0.82726(16) 0.0145(3) Uani 1 1 d . . . . .
B4 B 0.77536(17) 0.6345(3) 0.86920(15) 0.0148(3) Uani 1 1 d . . . . .
H4 H 0.8025 0.5773 0.9543 0.018 Uiso 1 1 calc R U . . .
B5 B 0.63681(17) 0.7602(3) 0.80037(16) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.5710 0.7840 0.8382 0.017 Uiso 1 1 calc R U . . .
B6 B 0.65952(17) 0.9262(2) 0.71893(15) 0.0151(3) Uani 1 1 d . . . . .
H6 H 0.6082 1.0567 0.7046 0.018 Uiso 1 1 calc R U . . .
C9 C 0.65582(15) 0.5590(2) 0.74679(13) 0.0148(3) Uani 1 1 d . . . . .
H9 H 0.612(2) 0.467(4) 0.757(2) 0.027(6) Uiso 1 1 d . . . . .
B10 B 0.59340(18) 0.7136(2) 0.65495(16) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.69043(17) 0.8146(2) 0.62125(15) 0.0157(3) Uani 1 1 d . . . . .
H11 H 0.669(2) 0.877(3) 0.557(2) 0.024(6) Uiso 1 1 d . . . . .
P8 P 0.80830(4) 0.47697(6) 0.75859(4) 0.01706(10) Uani 1 1 d . . . . .
P7 P 0.83665(4) 0.68611(6) 0.65556(4) 0.01806(10) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01330(8) 0.02104(9) 0.01519(8) 0.00033(3) 0.00108(6) 0.00131(3)
Cl1 0.0128(2) 0.0279(2) 0.0216(2) -0.00378(17) 0.00248(17) 0.00061(16)
B1 0.0167(8) 0.0135(8) 0.0143(8) -0.0011(6) 0.0065(7) 0.0006(6)
B2 0.0181(9) 0.0164(8) 0.0200(9) 0.0014(7) 0.0095(7) -0.0009(7)
B3 0.0130(8) 0.0160(8) 0.0139(8) -0.0009(6) 0.0051(7) 0.0009(6)
B4 0.0150(8) 0.0166(9) 0.0118(7) 0.0004(6) 0.0051(6) -0.0002(7)
B5 0.0134(8) 0.0162(8) 0.0135(8) 0.0010(7) 0.0057(7) 0.0003(7)
B6 0.0157(8) 0.0144(8) 0.0157(8) 0.0003(6) 0.0073(7) 0.0012(6)
C9 0.0152(7) 0.0125(7) 0.0143(7) 0.0005(6) 0.0042(6) -0.0019(6)
B10 0.0131(9) 0.0161(9) 0.0111(8) 0.0004(6) 0.0033(7) 0.0010(6)
C11 0.0160(8) 0.0188(8) 0.0120(8) 0.0044(6) 0.0058(6) 0.0032(6)
P8 0.0184(2) 0.01265(19) 0.0165(2) -0.00144(15) 0.00422(17) 0.00343(15)
P7 0.0179(2) 0.0244(2) 0.0140(2) -0.00045(15) 0.00891(18) 0.00355(16)

_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
I1 B10 2.184(2) . ?
Cl1 B3 1.786(2) . ?
B1 B2 1.768(3) . ?
B1 B4 1.769(2) . ?
B1 B3 1.772(3) . ?
B1 B6 1.787(3) . ?
B1 B5 1.791(3) . ?
B1 H1 1.1200 . ?
B2 C11 1.730(3) . ?
B2 B6 1.774(3) . ?
B2 B3 1.836(3) . ?
B2 P7 2.053(2) . ?
B2 H2 1.1200 . ?
B3 B4 1.832(3) . ?
B3 P8 2.1117(19) . ?
B3 P7 2.113(2) . ?
B4 C9 1.732(2) . ?
B4 B5 1.775(3) . ?
B4 P8 2.0516(18) . ?
B4 H4 1.1200 . ?
B5 C9 1.715(3) . ?
B5 B6 1.742(3) . ?
B5 B10 1.810(3) . ?
B5 H5 1.1200 . ?
B6 C11 1.715(2) . ?
B6 B10 1.807(3) . ?
B6 H6 1.1200 . ?
C9 B10 1.608(2) . ?
C9 P8 1.8681(17) . ?
C9 H9 0.91(3) . ?
B10 C11 1.604(3) . ?
C11 P7 1.8706(19) . ?
C11 H11 0.91(3) . ?
P8 P7 2.1970(6) . ?

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 B1 B4 111.35(13) . . ?
B2 B1 B3 62.45(11) . . ?
B4 B1 B3 62.30(10) . . ?
B2 B1 B6 59.85(10) . . ?
B4 B1 B6 107.55(13) . . ?
B3 B1 B6 109.94(13) . . ?
B2 B1 B5 107.54(13) . . ?
B4 B1 B5 59.81(11) . . ?
B3 B1 B5 109.81(13) . . ?
B6 B1 B5 58.26(10) . . ?
B2 B1 H1 120.3 . . ?
B4 B1 H1 120.4 . . ?
B3 B1 H1 119.0 . . ?
B6 B1 H1 122.6 . . ?
B5 B1 H1 122.7 . . ?
C11 B2 B1 105.01(13) . . ?
C11 B2 B6 58.60(10) . . ?
B1 B2 B6 60.60(10) . . ?
C11 B2 B3 105.05(13) . . ?
B1 B2 B3 58.88(10) . . ?
B6 B2 B3 107.69(13) . . ?
C11 B2 P7 58.54(8) . . ?
B1 B2 P7 114.09(11) . . ?
B6 B2 P7 111.00(12) . . ?
B3 B2 P7 65.56(9) . . ?
C11 B2 H2 125.9 . . ?
B1 B2 H2 121.1 . . ?
B6 B2 H2 121.3 . . ?
B3 B2 H2 121.7 . . ?
P7 B2 H2 116.7 . . ?
B1 B3 Cl1 119.95(12) . . ?
B1 B3 B4 58.77(10) . . ?
Cl1 B3 B4 122.24(12) . . ?
B1 B3 B2 58.67(10) . . ?
Cl1 B3 B2 121.42(12) . . ?
B4 B3 B2 105.62(13) . . ?
B1 B3 P8 111.22(11) . . ?
Cl1 B3 P8 119.62(10) . . ?
B4 B3 P8 62.22(8) . . ?
B2 B3 P8 111.24(11) . . ?
B1 B3 P7 111.12(11) . . ?
Cl1 B3 P7 119.12(10) . . ?
B4 B3 P7 111.24(11) . . ?
B2 B3 P7 62.18(9) . . ?
P8 B3 P7 62.67(6) . . ?
C9 B4 B1 104.90(12) . . ?
C9 B4 B5 58.52(10) . . ?
B1 B4 B5 60.71(11) . . ?
C9 B4 B3 104.94(12) . . ?
B1 B4 B3 58.93(10) . . ?
B5 B4 B3 107.85(13) . . ?
C9 B4 P8 58.44(8) . . ?
B1 B4 P8 114.14(11) . . ?
B5 B4 P8 110.97(11) . . ?
B3 B4 P8 65.60(8) . . ?
C9 B4 H4 126.1 . . ?
B1 B4 H4 121.0 . . ?
B5 B4 H4 121.2 . . ?
B3 B4 H4 121.7 . . ?
P8 B4 H4 116.8 . . ?
C9 B5 B6 105.84(13) . . ?
C9 B5 B4 59.49(10) . . ?
B6 B5 B4 109.31(13) . . ?
C9 B5 B1 104.70(13) . . ?
B6 B5 B1 60.75(11) . . ?
B4 B5 B1 59.48(10) . . ?
C9 B5 B10 54.19(10) . . ?
B6 B5 B10 61.15(10) . . ?
B4 B5 B10 102.84(13) . . ?
B1 B5 B10 104.77(13) . . ?
C9 B5 H5 124.9 . . ?
B6 B5 H5 120.0 . . ?
B4 B5 H5 122.3 . . ?
B1 B5 H5 123.0 . . ?
B10 B5 H5 125.6 . . ?
C11 B6 B5 105.95(13) . . ?
C11 B6 B2 59.42(11) . . ?
B5 B6 B2 109.52(13) . . ?
C11 B6 B1 104.82(13) . . ?
B5 B6 B1 60.99(11) . . ?
B2 B6 B1 59.55(10) . . ?
C11 B6 B10 54.11(10) . . ?
B5 B6 B10 61.28(11) . . ?
B2 B6 B10 102.77(13) . . ?
B1 B6 B10 105.04(13) . . ?
C11 B6 H6 125.0 . . ?
B5 B6 H6 119.8 . . ?
B2 B6 H6 122.4 . . ?
B1 B6 H6 122.8 . . ?
B10 B6 H6 125.5 . . ?
B10 C9 B5 65.92(11) . . ?
B10 C9 B4 114.04(13) . . ?
B5 C9 B4 61.99(11) . . ?
B10 C9 P8 114.35(12) . . ?
B5 C9 P8 123.51(11) . . ?
B4 C9 P8 69.36(8) . . ?
B10 C9 H9 123.3(16) . . ?
B5 C9 H9 113.9(16) . . ?
B4 C9 H9 113.2(15) . . ?
P8 C9 H9 110.3(16) . . ?
C11 B10 C9 113.19(15) . . ?
C11 B10 B6 60.01(10) . . ?
C9 B10 B6 107.56(13) . . ?
C11 B10 B5 107.73(14) . . ?
C9 B10 B5 59.89(10) . . ?
B6 B10 B5 57.57(11) . . ?
C11 B10 I1 119.91(12) . . ?
C9 B10 I1 121.54(12) . . ?
B6 B10 I1 118.69(11) . . ?
B5 B10 I1 119.52(12) . . ?
B10 C11 B6 65.88(11) . . ?
B10 C11 B2 114.07(14) . . ?
B6 C11 B2 61.98(11) . . ?
B10 C11 P7 114.15(11) . . ?
B6 C11 P7 123.37(12) . . ?
B2 C11 P7 69.39(9) . . ?
B10 C11 H11 124.1(15) . . ?
B6 C11 H11 113.9(16) . . ?
B2 C11 H11 112.4(16) . . ?
P7 C11 H11 110.0(15) . . ?
C9 P8 B4 52.20(7) . . ?
C9 P8 B3 90.32(7) . . ?
B4 P8 B3 52.18(7) . . ?
C9 P8 P7 97.35(5) . . ?
B4 P8 P7 100.15(6) . . ?
B3 P8 P7 58.69(5) . . ?
C11 P7 B2 52.07(8) . . ?
C11 P7 B3 90.34(8) . . ?
B2 P7 B3 52.26(8) . . ?
C11 P7 P8 97.54(6) . . ?
B2 P7 P8 100.19(6) . . ?
B3 P7 P8 58.64(5) . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.206
