# Electronic Supplementary Material (ESI) for ChemComm.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1460826'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H36 B10 Cl2 N P'
_chemical_formula_weight         488.46

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'
N N 0.0061 0.0033 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   9.8778(4)
_cell_length_b                   19.2098(8)
_cell_length_c                   16.2304(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.765(2)
_cell_angle_gamma                90.00
_cell_volume                     3015.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    249
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52784
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5450
_reflns_number_gt                4545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.0558P)²+0.7204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5450
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.61225(5) 0.15148(2) 0.86025(3) 0.04628(13) Uani 1 1 d . . .
Cl1 Cl 0.63659(6) 0.18282(3) 0.98806(3) 0.07447(18) Uani 1 1 d . . .
Cl2 Cl 0.44868(5) 0.21591(3) 0.81586(3) 0.06064(15) Uani 1 1 d . . .
N1 N 0.60441(12) 0.11797(7) 0.71945(8) 0.0355(3) Uani 1 1 d . . .
C1 C 0.81526(15) 0.17516(8) 0.74662(9) 0.0368(3) Uani 1 1 d . . .
C2 C 0.76208(16) 0.20234(8) 0.83506(9) 0.0392(4) Uani 1 1 d . . .
C11 C 0.72050(15) 0.11955(8) 0.69721(9) 0.0364(3) Uani 1 1 d . . .
C12 C 0.77378(18) 0.07161(10) 0.63396(11) 0.0494(4) Uani 1 1 d . . .
C13 C 0.8750(2) 0.01921(11) 0.68603(15) 0.0672(6) Uani 1 1 d . . .
H13A H 0.8289 -0.0056 0.7236 0.101 Uiso 1 1 calc R . .
H13B H 0.9530 0.0438 0.7180 0.101 Uiso 1 1 calc R . .
H13C H 0.9063 -0.0132 0.6488 0.101 Uiso 1 1 calc R . .
C14 C 0.8453(2) 0.11229(12) 0.57353(12) 0.0668(6) Uani 1 1 d . . .
H14A H 0.7812 0.1447 0.5418 0.100 Uiso 1 1 calc R . .
H14B H 0.8766 0.0805 0.5358 0.100 Uiso 1 1 calc R . .
H14C H 0.9231 0.1372 0.6052 0.100 Uiso 1 1 calc R . .
C15 C 0.6565(2) 0.02988(12) 0.57882(13) 0.0657(6) Uani 1 1 d . . .
H15A H 0.5917 0.0614 0.5459 0.099 Uiso 1 1 calc R . .
H15B H 0.6103 0.0024 0.6141 0.099 Uiso 1 1 calc R . .
H15C H 0.6944 -0.0002 0.5420 0.099 Uiso 1 1 calc R . .
C16 C 0.48126(15) 0.07833(8) 0.68825(10) 0.0386(4) Uani 1 1 d . . .
C17 C 0.37813(16) 0.10912(9) 0.62687(10) 0.0442(4) Uani 1 1 d . . .
C18 C 0.25333(18) 0.07369(11) 0.60303(12) 0.0559(5) Uani 1 1 d . . .
H18A H 0.1833 0.0930 0.5624 0.067 Uiso 1 1 calc R . .
C19 C 0.2316(2) 0.01082(13) 0.63833(14) 0.0678(6) Uani 1 1 d . . .
H19A H 0.1481 -0.0125 0.6210 0.081 Uiso 1 1 calc R . .
C20 C 0.3327(2) -0.01740(11) 0.69888(14) 0.0679(6) Uani 1 1 d . . .
H20A H 0.3161 -0.0598 0.7225 0.081 Uiso 1 1 calc R . .
C21 C 0.46003(19) 0.01498(9) 0.72664(11) 0.0505(4) Uani 1 1 d . . .
C22 C 0.5663(2) -0.02134(11) 0.79416(14) 0.0671(5) Uani 1 1 d . . .
H22A H 0.6502 0.0073 0.8055 0.080 Uiso 1 1 calc R . .
C23 C 0.6047(3) -0.09363(12) 0.7639(2) 0.1008(9) Uani 1 1 d . . .
H23A H 0.6725 -0.1151 0.8073 0.151 Uiso 1 1 calc R . .
H23B H 0.6420 -0.0883 0.7141 0.151 Uiso 1 1 calc R . .
H23C H 0.5235 -0.1223 0.7517 0.151 Uiso 1 1 calc R . .
C24 C 0.5140(3) -0.02862(16) 0.87614(17) 0.1026(9) Uani 1 1 d . . .
H24A H 0.4902 0.0165 0.8944 0.154 Uiso 1 1 calc R . .
H24B H 0.5851 -0.0489 0.9186 0.154 Uiso 1 1 calc R . .
H24C H 0.4338 -0.0581 0.8669 0.154 Uiso 1 1 calc R . .
C25 C 0.3960(2) 0.17754(10) 0.58409(13) 0.0627(5) Uani 1 1 d . . .
H25A H 0.4876 0.1962 0.6089 0.075 Uiso 1 1 calc R . .
C26 C 0.3869(3) 0.16844(14) 0.48886(15) 0.0801(7) Uani 1 1 d . . .
H26A H 0.4570 0.1365 0.4796 0.120 Uiso 1 1 calc R . .
H26B H 0.4007 0.2127 0.4642 0.120 Uiso 1 1 calc R . .
H26C H 0.2975 0.1505 0.4633 0.120 Uiso 1 1 calc R . .
C27 C 0.2869(4) 0.23110(14) 0.59733(17) 0.1063(11) Uani 1 1 d . . .
H27A H 0.2924 0.2379 0.6565 0.159 Uiso 1 1 calc R . .
H27B H 0.1965 0.2144 0.5719 0.159 Uiso 1 1 calc R . .
H27C H 0.3037 0.2745 0.5718 0.159 Uiso 1 1 calc R . .
B3 B 0.90974(19) 0.15163(11) 0.84483(12) 0.0460(4) Uani 1 1 d . . .
H3 H 0.9174 0.0977 0.8683 0.055 Uiso 1 1 calc R . .
B4 B 0.99261(19) 0.18076(11) 0.76279(13) 0.0494(5) Uani 1 1 d . . .
H4 H 1.0570 0.1457 0.7334 0.059 Uiso 1 1 calc R . .
B5 B 0.8845(2) 0.24497(11) 0.70307(13) 0.0474(5) Uani 1 1 d . . .
H5 H 0.8786 0.2515 0.6351 0.057 Uiso 1 1 calc R . .
B6 B 0.73669(19) 0.25631(10) 0.74858(12) 0.0417(4) Uani 1 1 d . . .
H6 H 0.6346 0.2693 0.7103 0.050 Uiso 1 1 calc R . .
B7 B 0.9027(2) 0.22454(12) 0.91218(13) 0.0547(5) Uani 1 1 d . . .
H7 H 0.9086 0.2179 0.9801 0.066 Uiso 1 1 calc R . .
B8 B 1.0488(2) 0.21216(13) 0.86643(15) 0.0598(6) Uani 1 1 d . . .
H8 H 1.1501 0.1974 0.9045 0.072 Uiso 1 1 calc R . .
B9 B 1.0323(2) 0.27013(13) 0.77945(16) 0.0599(6) Uani 1 1 d . . .
H9 H 1.1233 0.2937 0.7611 0.072 Uiso 1 1 calc R . .
B10 B 0.8738(2) 0.31647(12) 0.77074(15) 0.0557(5) Uani 1 1 d . . .
H10 H 0.8615 0.3701 0.7467 0.067 Uiso 1 1 calc R . .
B11 B 0.7933(2) 0.28832(11) 0.85268(13) 0.0491(5) Uani 1 1 d . . .
H11 H 0.7278 0.3228 0.8820 0.059 Uiso 1 1 calc R . .
B12 B 0.9767(2) 0.29679(13) 0.87137(16) 0.0621(6) Uani 1 1 d . . .
H12 H 1.0315 0.3376 0.9127 0.075 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 C2 1.8866(17) . ?
P1 Cl2 2.0462(7) . ?
P1 Cl1 2.1260(6) . ?
N1 C11 1.2707(19) . ?
N1 C16 1.4370(19) . ?
C1 C11 1.534(2) . ?
C1 C2 1.708(2) . ?
C1 B4 1.721(2) . ?
C1 B5 1.721(2) . ?
C1 B3 1.735(2) . ?
C1 B6 1.745(2) . ?
C2 B11 1.694(3) . ?
C2 B6 1.722(2) . ?
C2 B7 1.723(2) . ?
C2 B3 1.734(2) . ?
C11 C12 1.549(2) . ?
C12 C14 1.535(3) . ?
C12 C15 1.537(3) . ?
C12 C13 1.544(3) . ?
C16 C17 1.402(2) . ?
C16 C21 1.402(2) . ?
C17 C18 1.392(2) . ?
C17 C25 1.513(3) . ?
C18 C19 1.372(3) . ?
C19 C20 1.363(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.523(3) . ?
C22 C24 1.529(3) . ?
C22 C23 1.546(3) . ?
C25 C27 1.536(3) . ?
C25 C26 1.540(3) . ?
B3 B8 1.779(3) . ?
B3 B7 1.787(3) . ?
B3 B4 1.789(3) . ?
B4 B8 1.767(3) . ?
B4 B9 1.769(3) . ?
B4 B5 1.783(3) . ?
B5 B10 1.775(3) . ?
B5 B9 1.779(3) . ?
B5 B6 1.779(3) . ?
B6 B10 1.761(3) . ?
B6 B11 1.778(3) . ?
B7 B12 1.760(4) . ?
B7 B8 1.769(3) . ?
B7 B11 1.782(3) . ?
B8 B9 1.779(4) . ?
B8 B12 1.783(3) . ?
B9 B12 1.768(3) . ?
B9 B10 1.781(3) . ?
B10 B11 1.768(3) . ?
B10 B12 1.779(3) . ?
B11 B12 1.782(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 Cl2 102.03(5) . . ?
C2 P1 Cl1 97.30(5) . . ?
Cl2 P1 Cl1 95.53(3) . . ?
C11 N1 C16 131.35(13) . . ?
C11 C1 C2 113.13(12) . . ?
C11 C1 B4 128.08(13) . . ?
C2 C1 B4 109.31(12) . . ?
C11 C1 B5 125.37(13) . . ?
C2 C1 B5 108.84(12) . . ?
B4 C1 B5 62.39(11) . . ?
C11 C1 B3 117.09(13) . . ?
C2 C1 B3 60.49(9) . . ?
B4 C1 B3 62.35(11) . . ?
B5 C1 B3 113.32(13) . . ?
C11 C1 B6 113.92(12) . . ?
C2 C1 B6 59.82(9) . . ?
B4 C1 B6 112.59(13) . . ?
B5 C1 B6 61.75(11) . . ?
B3 C1 B6 111.97(12) . . ?
B11 C2 C1 111.30(13) . . ?
B11 C2 B6 62.72(11) . . ?
C1 C2 B6 61.15(10) . . ?
B11 C2 B7 62.86(12) . . ?
C1 C2 B7 110.23(12) . . ?
B6 C2 B7 113.90(14) . . ?
B11 C2 B3 114.30(13) . . ?
C1 C2 B3 60.52(9) . . ?
B6 C2 B3 113.13(13) . . ?
B7 C2 B3 62.25(11) . . ?
B11 C2 P1 126.33(11) . . ?
C1 C2 P1 114.40(10) . . ?
B6 C2 P1 119.88(11) . . ?
B7 C2 P1 121.50(12) . . ?
B3 C2 P1 111.82(11) . . ?
N1 C11 C1 110.96(13) . . ?
N1 C11 C12 128.48(14) . . ?
C1 C11 C12 120.45(13) . . ?
C14 C12 C15 106.50(15) . . ?
C14 C12 C13 110.51(16) . . ?
C15 C12 C13 107.81(16) . . ?
C14 C12 C11 112.57(15) . . ?
C15 C12 C11 112.24(14) . . ?
C13 C12 C11 107.14(14) . . ?
C17 C16 C21 121.94(15) . . ?
C17 C16 N1 117.83(14) . . ?
C21 C16 N1 119.73(14) . . ?
C18 C17 C16 117.71(17) . . ?
C18 C17 C25 118.44(16) . . ?
C16 C17 C25 123.83(15) . . ?
C19 C18 C17 121.28(18) . . ?
C20 C19 C18 119.81(18) . . ?
C19 C20 C21 122.42(19) . . ?
C20 C21 C16 116.79(18) . . ?
C20 C21 C22 118.18(17) . . ?
C16 C21 C22 125.01(16) . . ?
C21 C22 C24 111.2(2) . . ?
C21 C22 C23 111.2(2) . . ?
C24 C22 C23 110.0(2) . . ?
C17 C25 C27 111.5(2) . . ?
C17 C25 C26 111.94(17) . . ?
C27 C25 C26 108.53(18) . . ?
C2 B3 C1 58.99(9) . . ?
C2 B3 B8 104.60(14) . . ?
C1 B3 B8 105.07(15) . . ?
C2 B3 B7 58.57(10) . . ?
C1 B3 B7 106.09(14) . . ?
B8 B3 B7 59.47(12) . . ?
C2 B3 B4 105.08(14) . . ?
C1 B3 B4 58.45(10) . . ?
B8 B3 B4 59.35(12) . . ?
B7 B3 B4 106.92(15) . . ?
C1 B4 B8 106.20(14) . . ?
C1 B4 B9 105.72(14) . . ?
B8 B4 B9 60.42(14) . . ?
C1 B4 B5 58.81(10) . . ?
B8 B4 B5 108.57(15) . . ?
B9 B4 B5 60.09(12) . . ?
C1 B4 B3 59.20(10) . . ?
B8 B4 B3 60.05(12) . . ?
B9 B4 B3 108.09(15) . . ?
B5 B4 B3 107.86(13) . . ?
C1 B5 B10 105.68(14) . . ?
C1 B5 B9 105.30(15) . . ?
B10 B5 B9 60.16(12) . . ?
C1 B5 B6 59.77(10) . . ?
B10 B5 B6 59.42(11) . . ?
B9 B5 B6 107.70(15) . . ?
C1 B5 B4 58.80(10) . . ?
B10 B5 B4 107.67(15) . . ?
B9 B5 B4 59.57(12) . . ?
B6 B5 B4 108.08(14) . . ?
C2 B6 C1 59.03(9) . . ?
C2 B6 B10 104.51(14) . . ?
C1 B6 B10 105.28(13) . . ?
C2 B6 B11 57.87(11) . . ?
C1 B6 B11 105.75(13) . . ?
B10 B6 B11 59.93(12) . . ?
C2 B6 B5 105.62(13) . . ?
C1 B6 B5 58.48(10) . . ?
B10 B6 B5 60.18(12) . . ?
B11 B6 B5 108.12(14) . . ?
C2 B7 B12 104.89(15) . . ?
C2 B7 B8 105.53(14) . . ?
B12 B7 B8 60.72(14) . . ?
C2 B7 B11 57.77(10) . . ?
B12 B7 B11 60.40(13) . . ?
B8 B7 B11 108.74(17) . . ?
C2 B7 B3 59.19(10) . . ?
B12 B7 B3 108.48(16) . . ?
B8 B7 B3 60.05(12) . . ?
B11 B7 B3 107.60(13) . . ?
B4 B8 B7 108.71(14) . . ?
B4 B8 B3 60.60(12) . . ?
B7 B8 B3 60.48(12) . . ?
B4 B8 B9 59.86(13) . . ?
B7 B8 B9 107.36(16) . . ?
B3 B8 B9 108.09(15) . . ?
B4 B8 B12 107.65(16) . . ?
B7 B8 B12 59.39(13) . . ?
B3 B8 B12 107.77(15) . . ?
B9 B8 B12 59.49(14) . . ?
B12 B9 B4 108.23(17) . . ?
B12 B9 B5 108.34(15) . . ?
B4 B9 B5 60.33(12) . . ?
B12 B9 B8 60.37(14) . . ?
B4 B9 B8 59.71(13) . . ?
B5 B9 B8 108.20(15) . . ?
B12 B9 B10 60.18(13) . . ?
B4 B9 B10 108.00(15) . . ?
B5 B9 B10 59.82(12) . . ?
B8 B9 B10 108.22(17) . . ?
B6 B10 B11 60.50(11) . . ?
B6 B10 B5 60.40(11) . . ?
B11 B10 B5 108.74(15) . . ?
B6 B10 B12 108.63(16) . . ?
B11 B10 B12 60.30(13) . . ?
B5 B10 B12 107.99(16) . . ?
B6 B10 B9 108.38(15) . . ?
B11 B10 B9 108.08(17) . . ?
B5 B10 B9 60.03(12) . . ?
B12 B10 B9 59.54(13) . . ?
C2 B11 B10 105.41(14) . . ?
C2 B11 B6 59.41(10) . . ?
B10 B11 B6 59.57(11) . . ?
C2 B11 B12 105.17(15) . . ?
B10 B11 B12 60.17(13) . . ?
B6 B11 B12 107.79(15) . . ?
C2 B11 B7 59.36(11) . . ?
B10 B11 B7 107.58(15) . . ?
B6 B11 B7 108.41(14) . . ?
B12 B11 B7 59.18(13) . . ?
B7 B12 B9 108.28(16) . . ?
B7 B12 B10 108.05(15) . . ?
B9 B12 B10 60.28(13) . . ?
B7 B12 B11 60.42(12) . . ?
B9 B12 B11 108.05(15) . . ?
B10 B12 B11 59.53(12) . . ?
B7 B12 B8 59.89(14) . . ?
B9 B12 B8 60.14(14) . . ?
B10 B12 B8 108.11(16) . . ?
B11 B12 B8 108.10(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.034
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 238.2 48.4
2 0.000 0.500 0.500 238.1 48.6
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1460827'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H36 B10 N P'
_chemical_formula_weight         417.56

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'
N N 0.0061 0.0033 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   17.159(3)
_cell_length_b                   13.438(3)
_cell_length_c                   11.014(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2539.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    578
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4563
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13586
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2405
_reflns_number_gt                1489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1114P)²+1.5213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2258
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.31879(7) 0.2500 0.39541(12) 0.0675(5) Uani 1 2 d S . .
N1 N 0.39035(17) 0.2500 0.2863(3) 0.0405(8) Uani 1 2 d S . .
C1 C 0.4791(2) 0.2500 0.4464(4) 0.0425(10) Uani 1 2 d S . .
C2 C 0.3933(2) 0.2500 0.5117(4) 0.0530(12) Uani 1 2 d S . .
C11 C 0.4667(2) 0.2500 0.3110(4) 0.0423(10) Uani 1 2 d S . .
C12 C 0.5344(2) 0.2500 0.2209(4) 0.0504(11) Uani 1 2 d S . .
C13 C 0.5840(3) 0.1592(5) 0.2410(5) 0.174(3) Uani 1 1 d . . .
H13A H 0.6265 0.1594 0.1843 0.262 Uiso 1 1 calc R . .
H13B H 0.5530 0.1005 0.2290 0.262 Uiso 1 1 calc R . .
H13C H 0.6041 0.1598 0.3223 0.262 Uiso 1 1 calc R . .
C14 C 0.5129(3) 0.2500 0.0880(4) 0.113(3) Uani 1 2 d S . .
H14A H 0.5596 0.2500 0.0398 0.170 Uiso 1 2 calc SR . .
H14B H 0.4828 0.3083 0.0698 0.170 Uiso 0.50 1 calc PR . .
H14C H 0.4828 0.1917 0.0698 0.170 Uiso 0.50 1 calc PR . .
C15 C 0.3521(2) 0.2500 0.1667(4) 0.0444(10) Uani 1 2 d S . .
C16 C 0.33123(16) 0.1580(3) 0.1164(3) 0.0508(8) Uani 1 1 d . . .
C17 C 0.28753(18) 0.1613(3) 0.0102(3) 0.0647(10) Uani 1 1 d . . .
H17 H 0.2725 0.1020 -0.0266 0.078 Uiso 1 1 calc R . .
C18 C 0.2661(3) 0.2500 -0.0417(5) 0.0714(15) Uani 1 2 d S . .
H18 H 0.2367 0.2500 -0.1126 0.086 Uiso 1 2 calc SR . .
C19 C 0.35399(19) 0.0591(3) 0.1692(3) 0.0601(9) Uani 1 1 d . . .
H19A H 0.3943 0.0711 0.2305 0.072 Uiso 1 1 calc R . .
C20 C 0.3877(3) -0.0115(4) 0.0753(4) 0.0965(15) Uani 1 1 d . . .
H20A H 0.4321 0.0189 0.0373 0.145 Uiso 1 1 calc R . .
H20B H 0.3489 -0.0258 0.0149 0.145 Uiso 1 1 calc R . .
H20C H 0.4034 -0.0722 0.1143 0.145 Uiso 1 1 calc R . .
C21 C 0.2849(2) 0.0096(4) 0.2329(6) 0.1110(17) Uani 1 1 d . . .
H21A H 0.2641 0.0540 0.2930 0.166 Uiso 1 1 calc R . .
H21B H 0.3019 -0.0507 0.2715 0.166 Uiso 1 1 calc R . .
H21C H 0.2452 -0.0057 0.1743 0.166 Uiso 1 1 calc R . .
B3 B 0.4486(2) 0.1418(3) 0.5169(4) 0.0630(11) Uani 1 1 d . . .
H3 H 0.4350 0.0722 0.4687 0.076 Uiso 1 1 calc R . .
B4 B 0.5442(2) 0.1845(4) 0.5345(4) 0.0701(12) Uani 1 1 d . . .
H4 H 0.5937 0.1423 0.4974 0.084 Uiso 1 1 calc R . .
B5 B 0.3944(3) 0.1835(4) 0.6429(4) 0.0797(14) Uani 1 1 d . . .
H5 H 0.3446 0.1402 0.6771 0.096 Uiso 1 1 calc R . .
B6 B 0.4912(3) 0.1435(4) 0.6613(4) 0.0772(14) Uani 1 1 d . . .
H6 H 0.5060 0.0742 0.7091 0.093 Uiso 1 1 calc R . .
B7 B 0.5498(4) 0.2500 0.6727(5) 0.0688(17) Uani 1 2 d S . .
H7 H 0.6031 0.2500 0.7283 0.083 Uiso 1 2 calc SR . .
B8 B 0.4570(4) 0.2500 0.7400(6) 0.0759(19) Uani 1 2 d S . .
H8 H 0.4485 0.2500 0.8390 0.091 Uiso 1 2 calc SR . .


_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 N1 1.718(3) . ?
P1 C2 1.811(4) . ?
N1 C11 1.337(5) . ?
N1 C15 1.472(5) . ?
C1 C11 1.506(6) . ?
C1 C2 1.637(5) . ?
C1 B4 1.721(5) . ?
C1 B4 1.722(5) 7_565 ?
C1 B3 1.729(4) 7_565 ?
C1 B3 1.729(4) . ?
C2 B5 1.699(6) 7_565 ?
C2 B5 1.699(6) . ?
C2 B3 1.736(5) 7_565 ?
C2 B3 1.736(5) . ?
C11 C12 1.528(5) . ?
C12 C13 1.504(5) 7_565 ?
C12 C13 1.504(5) . ?
C12 C14 1.510(6) . ?
C15 C16 1.401(4) . ?
C15 C16 1.401(4) 7_565 ?
C16 C17 1.391(4) . ?
C16 C19 1.503(5) . ?
C17 C18 1.372(4) . ?
C18 C17 1.372(4) 7_565 ?
C19 C20 1.518(5) . ?
C19 C21 1.530(5) . ?
B3 B4 1.748(6) . ?
B3 B6 1.752(6) . ?
B3 B5 1.762(6) . ?
B4 B6 1.755(7) . ?
B4 B4 1.760(10) 7_565 ?
B4 B7 1.761(7) . ?
B5 B6 1.759(7) . ?
B5 B8 1.760(7) . ?
B5 B5 1.788(11) 7_565 ?
B6 B7 1.753(6) . ?
B6 B8 1.773(6) . ?
B7 B6 1.753(6) 7_565 ?
B7 B8 1.757(9) . ?
B7 B4 1.761(7) 7_565 ?
B8 B5 1.760(7) 7_565 ?
B8 B6 1.773(6) 7_565 ?

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
N1 P1 C2 89.42(17) . . ?
C11 N1 C15 128.2(3) . . ?
C11 N1 P1 123.9(3) . . ?
C15 N1 P1 107.9(2) . . ?
C11 C1 C2 108.0(3) . . ?
C11 C1 B4 130.5(3) . . ?
C2 C1 B4 109.6(3) . . ?
C11 C1 B4 130.5(3) . 7_565 ?
C2 C1 B4 109.6(3) . 7_565 ?
B4 C1 B4 61.5(4) . 7_565 ?
C11 C1 B3 113.7(2) . 7_565 ?
C2 C1 B3 62.03(19) . 7_565 ?
B4 C1 B3 111.9(3) . 7_565 ?
B4 C1 B3 60.9(2) 7_565 7_565 ?
C11 C1 B3 113.7(2) . . ?
C2 C1 B3 62.03(19) . . ?
B4 C1 B3 60.9(2) . . ?
B4 C1 B3 111.9(3) 7_565 . ?
B3 C1 B3 114.5(4) 7_565 . ?
C1 C2 B5 111.4(3) . 7_565 ?
C1 C2 B5 111.4(3) . . ?
B5 C2 B5 63.5(4) 7_565 . ?
C1 C2 B3 61.57(18) . 7_565 ?
B5 C2 B3 61.7(2) 7_565 7_565 ?
B5 C2 B3 114.0(3) . 7_565 ?
C1 C2 B3 61.57(18) . . ?
B5 C2 B3 114.0(3) 7_565 . ?
B5 C2 B3 61.7(2) . . ?
B3 C2 B3 113.7(3) 7_565 . ?
C1 C2 P1 108.9(3) . . ?
B5 C2 P1 127.5(3) 7_565 . ?
B5 C2 P1 127.5(3) . . ?
B3 C2 P1 114.1(2) 7_565 . ?
B3 C2 P1 114.1(2) . . ?
N1 C11 C1 109.8(3) . . ?
N1 C11 C12 127.8(3) . . ?
C1 C11 C12 122.4(3) . . ?
C13 C12 C13 108.4(6) 7_565 . ?
C13 C12 C14 106.3(3) 7_565 . ?
C13 C12 C14 106.3(3) . . ?
C13 C12 C11 109.6(3) 7_565 . ?
C13 C12 C11 109.6(3) . . ?
C14 C12 C11 116.4(4) . . ?
C16 C15 C16 123.8(4) . 7_565 ?
C16 C15 N1 117.89(19) . . ?
C16 C15 N1 117.89(19) 7_565 . ?
C17 C16 C15 116.3(3) . . ?
C17 C16 C19 119.6(3) . . ?
C15 C16 C19 124.1(3) . . ?
C18 C17 C16 121.5(4) . . ?
C17 C18 C17 120.6(4) . 7_565 ?
C16 C19 C20 112.9(3) . . ?
C16 C19 C21 111.2(3) . . ?
C20 C19 C21 109.6(4) . . ?
C1 B3 C2 56.4(2) . . ?
C1 B3 B4 59.3(2) . . ?
C2 B3 B4 103.9(3) . . ?
C1 B3 B6 105.7(3) . . ?
C2 B3 B6 104.3(3) . . ?
B4 B3 B6 60.2(3) . . ?
C1 B3 B5 104.3(3) . . ?
C2 B3 B5 58.1(3) . . ?
B4 B3 B5 107.7(3) . . ?
B6 B3 B5 60.1(3) . . ?
C1 B4 B3 59.8(2) . . ?
C1 B4 B6 105.9(3) . . ?
B3 B4 B6 60.0(2) . . ?
C1 B4 B4 59.27(18) . 7_565 ?
B3 B4 B4 109.2(2) . 7_565 ?
B6 B4 B4 108.3(2) . 7_565 ?
C1 B4 B7 105.5(3) . . ?
B3 B4 B7 108.2(3) . . ?
B6 B4 B7 59.8(3) . . ?
B4 B4 B7 60.03(18) 7_565 . ?
C2 B5 B6 105.6(3) . . ?
C2 B5 B8 104.8(3) . . ?
B6 B5 B8 60.5(3) . . ?
C2 B5 B3 60.2(2) . . ?
B6 B5 B3 59.7(3) . . ?
B8 B5 B3 108.5(3) . . ?
C2 B5 B5 58.3(2) . 7_565 ?
B6 B5 B5 107.8(2) . 7_565 ?
B8 B5 B5 59.5(2) . 7_565 ?
B3 B5 B5 108.5(2) . 7_565 ?
B3 B6 B7 108.4(3) . . ?
B3 B6 B4 59.8(2) . . ?
B7 B6 B4 60.3(3) . . ?
B3 B6 B5 60.3(2) . . ?
B7 B6 B5 107.5(3) . . ?
B4 B6 B5 107.5(3) . . ?
B3 B6 B8 108.4(3) . . ?
B7 B6 B8 59.8(3) . . ?
B4 B6 B8 107.9(3) . . ?
B5 B6 B8 59.8(3) . . ?
B6 B7 B6 109.4(5) 7_565 . ?
B6 B7 B8 60.7(3) 7_565 . ?
B6 B7 B8 60.7(3) . . ?
B6 B7 B4 59.9(2) 7_565 7_565 ?
B6 B7 B4 108.3(3) . 7_565 ?
B8 B7 B4 108.3(4) . 7_565 ?
B6 B7 B4 108.3(3) 7_565 . ?
B6 B7 B4 59.9(2) . . ?
B8 B7 B4 108.3(4) . . ?
B4 B7 B4 59.9(4) 7_565 . ?
B7 B8 B5 107.3(4) . . ?
B7 B8 B5 107.3(4) . 7_565 ?
B5 B8 B5 61.0(4) . 7_565 ?
B7 B8 B6 59.6(3) . . ?
B5 B8 B6 59.7(3) . . ?
B5 B8 B6 108.4(4) 7_565 . ?
B7 B8 B6 59.6(3) . 7_565 ?
B5 B8 B6 108.4(4) . 7_565 ?
B5 B8 B6 59.7(3) 7_565 7_565 ?
B6 B8 B6 107.6(5) . 7_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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 1460828'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H42 B10 N O4 P'
_chemical_formula_weight         535.65

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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

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

_cell_length_a                   10.3092(3)
_cell_length_b                   10.9189(4)
_cell_length_c                   16.0645(6)
_cell_angle_alpha                80.327(2)
_cell_angle_beta                 73.798(2)
_cell_angle_gamma                74.727(2)
_cell_volume                     1666.41(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    151
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22895
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5994
_reflns_number_gt                5137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.0855P)²+0.2216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5994
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
N1 N 0.69244(12) 0.26487(11) 0.25969(7) 0.0335(3) Uani 1 1 d . . .
P1 P 0.47525(4) 0.23752(4) 0.37799(2) 0.03654(14) Uani 1 1 d . . .
O1 O 0.46283(12) 0.12553(10) 0.32413(7) 0.0461(3) Uani 1 1 d . . .
O2 O 0.5787(2) -0.02737(14) 0.40332(14) 0.1002(6) Uani 1 1 d . . .
O3 O 0.31860(11) 0.23773(11) 0.44624(7) 0.0457(3) Uani 1 1 d . . .
O4 O 0.36080(16) 0.34743(15) 0.53775(9) 0.0710(4) Uani 1 1 d . . .
C1 C 0.52866(14) 0.44092(13) 0.22202(9) 0.0336(3) Uani 1 1 d . . .
C2 C 0.41088(14) 0.37115(13) 0.29835(9) 0.0319(3) Uani 1 1 d . . .
C11 C 0.68185(14) 0.37677(13) 0.22160(9) 0.0331(3) Uani 1 1 d . . .
C12 C 0.79489(16) 0.45416(16) 0.18098(11) 0.0442(4) Uani 1 1 d . . .
C13 C 0.94298(17) 0.37078(19) 0.17086(13) 0.0559(5) Uani 1 1 d . . .
H13A H 0.9515 0.3218 0.2254 0.084 Uiso 1 1 calc R . .
H13B H 1.0083 0.4244 0.1537 0.084 Uiso 1 1 calc R . .
H13C H 0.9616 0.3141 0.1271 0.084 Uiso 1 1 calc R . .
C14 C 0.7874(2) 0.5187(2) 0.08884(13) 0.0622(5) Uani 1 1 d . . .
H14A H 0.6964 0.5722 0.0909 0.093 Uiso 1 1 calc R . .
H14B H 0.8059 0.4545 0.0503 0.093 Uiso 1 1 calc R . .
H14C H 0.8552 0.5697 0.0680 0.093 Uiso 1 1 calc R . .
C15 C 0.77623(19) 0.55596(18) 0.24173(14) 0.0574(5) Uani 1 1 d . . .
H15A H 0.7812 0.5152 0.2989 0.086 Uiso 1 1 calc R . .
H15B H 0.6875 0.6141 0.2449 0.086 Uiso 1 1 calc R . .
H15C H 0.8483 0.6020 0.2193 0.086 Uiso 1 1 calc R . .
C16 C 0.81377(14) 0.17303(14) 0.27443(10) 0.0381(3) Uani 1 1 d . . .
C17 C 0.86522(17) 0.07217(16) 0.22160(11) 0.0474(4) Uani 1 1 d . . .
C18 C 0.9838(2) -0.01732(18) 0.23522(15) 0.0658(5) Uani 1 1 d . . .
H18A H 1.0233 -0.0829 0.1993 0.079 Uiso 1 1 calc R . .
C19 C 1.0434(2) -0.0110(2) 0.30021(17) 0.0735(6) Uani 1 1 d . . .
H19A H 1.1241 -0.0702 0.3068 0.088 Uiso 1 1 calc R . .
C20 C 0.98419(19) 0.08221(19) 0.35525(14) 0.0617(5) Uani 1 1 d . . .
H20A H 1.0234 0.0833 0.4006 0.074 Uiso 1 1 calc R . .
C21 C 0.86689(16) 0.17548(15) 0.34517(11) 0.0447(4) Uani 1 1 d . . .
C22 C 0.7941(2) 0.06049(18) 0.15335(12) 0.0565(5) Uani 1 1 d . . .
H22A H 0.6948 0.0964 0.1755 0.068 Uiso 1 1 calc R . .
C23 C 0.8406(3) 0.1372(3) 0.06714(14) 0.0848(7) Uani 1 1 d . . .
H23A H 0.8311 0.2238 0.0770 0.127 Uiso 1 1 calc R . .
H23B H 0.7841 0.1356 0.0290 0.127 Uiso 1 1 calc R . .
H23C H 0.9359 0.1007 0.0408 0.127 Uiso 1 1 calc R . .
C24 C 0.8091(3) -0.0782(2) 0.13900(17) 0.0827(7) Uani 1 1 d . . .
H24A H 0.7802 -0.1259 0.1940 0.124 Uiso 1 1 calc R . .
H24B H 0.9042 -0.1148 0.1125 0.124 Uiso 1 1 calc R . .
H24C H 0.7521 -0.0807 0.1015 0.124 Uiso 1 1 calc R . .
C25 C 0.80228(18) 0.27079(18) 0.41193(11) 0.0512(4) Uani 1 1 d . . .
H25A H 0.7275 0.3342 0.3919 0.061 Uiso 1 1 calc R . .
C26 C 0.9057(2) 0.3419(2) 0.42316(15) 0.0709(6) Uani 1 1 d . . .
H26A H 0.9457 0.3831 0.3678 0.106 Uiso 1 1 calc R . .
H26B H 0.9779 0.2822 0.4455 0.106 Uiso 1 1 calc R . .
H26C H 0.8583 0.4048 0.4632 0.106 Uiso 1 1 calc R . .
C27 C 0.7384(2) 0.2050(2) 0.49956(13) 0.0748(6) Uani 1 1 d . . .
H27A H 0.6744 0.1603 0.4921 0.112 Uiso 1 1 calc R . .
H27B H 0.6901 0.2677 0.5396 0.112 Uiso 1 1 calc R . .
H27C H 0.8104 0.1455 0.5221 0.112 Uiso 1 1 calc R . .
C28 C 0.5150(2) 0.00152(16) 0.34952(12) 0.0542(4) Uani 1 1 d . . .
C29 C 0.4793(3) -0.08590(19) 0.30296(15) 0.0753(6) Uani 1 1 d . . .
H29A H 0.5181 -0.1726 0.3221 0.113 Uiso 1 1 calc R . .
H29B H 0.5164 -0.0695 0.2414 0.113 Uiso 1 1 calc R . .
H29C H 0.3803 -0.0723 0.3152 0.113 Uiso 1 1 calc R . .
C30 C 0.29043(18) 0.28659(17) 0.52398(11) 0.0499(4) Uani 1 1 d . . .
C31 C 0.1616(2) 0.2568(2) 0.58427(13) 0.0733(6) Uani 1 1 d . . .
H31A H 0.1446 0.2920 0.6383 0.110 Uiso 1 1 calc R . .
H31B H 0.1724 0.1660 0.5951 0.110 Uiso 1 1 calc R . .
H31C H 0.0848 0.2933 0.5584 0.110 Uiso 1 1 calc R . .
B3 B 0.42760(18) 0.51908(16) 0.31162(12) 0.0392(4) Uani 1 1 d . . .
H3 H 0.4698 0.5370 0.3631 0.047 Uiso 1 1 calc R . .
B4 B 0.4579(2) 0.60061(17) 0.20443(13) 0.0461(4) Uani 1 1 d . . .
H4 H 0.5186 0.6744 0.1860 0.055 Uiso 1 1 calc R . .
B5 B 0.46789(19) 0.49252(19) 0.13033(12) 0.0448(4) Uani 1 1 d . . .
H5 H 0.5357 0.4955 0.0640 0.054 Uiso 1 1 calc R . .
B6 B 0.44168(17) 0.34604(17) 0.19096(10) 0.0367(4) Uani 1 1 d . . .
H6 H 0.4931 0.2536 0.1651 0.044 Uiso 1 1 calc R . .
B7 B 0.26184(18) 0.48238(17) 0.33395(12) 0.0425(4) Uani 1 1 d . . .
H7 H 0.1947 0.4785 0.4005 0.051 Uiso 1 1 calc R . .
B8 B 0.2897(2) 0.62789(18) 0.27433(14) 0.0503(5) Uani 1 1 d . . .
H8 H 0.2409 0.7196 0.3018 0.060 Uiso 1 1 calc R . .
B9 B 0.3137(2) 0.6110(2) 0.16233(15) 0.0538(5) Uani 1 1 d . . .
H9 H 0.2797 0.6919 0.1164 0.065 Uiso 1 1 calc R . .
B10 B 0.30384(19) 0.45375(19) 0.15380(13) 0.0468(4) Uani 1 1 d . . .
H10 H 0.2640 0.4318 0.1026 0.056 Uiso 1 1 calc R . .
B11 B 0.27140(17) 0.37431(18) 0.26037(12) 0.0408(4) Uani 1 1 d . . .
H11 H 0.2112 0.3001 0.2791 0.049 Uiso 1 1 calc R . .
B12 B 0.1929(2) 0.53911(19) 0.24212(14) 0.0498(5) Uani 1 1 d . . .
H12 H 0.0806 0.5734 0.2482 0.060 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
N1 C11 1.2629(18) . ?
N1 C16 1.4321(18) . ?
P1 O1 1.6614(11) . ?
P1 O3 1.6795(11) . ?
P1 C2 1.8821(14) . ?
O1 C28 1.357(2) . ?
O2 C28 1.180(3) . ?
O3 C30 1.367(2) . ?
O4 C30 1.187(2) . ?
C1 C11 1.5484(19) . ?
C1 C2 1.7033(19) . ?
C1 B5 1.712(2) . ?
C1 B4 1.712(2) . ?
C1 B3 1.730(2) . ?
C1 B6 1.743(2) . ?
C2 B11 1.702(2) . ?
C2 B7 1.710(2) . ?
C2 B6 1.720(2) . ?
C2 B3 1.723(2) . ?
C11 C12 1.551(2) . ?
C12 C13 1.538(2) . ?
C12 C15 1.540(2) . ?
C12 C14 1.542(2) . ?
C16 C21 1.399(2) . ?
C16 C17 1.403(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.370(3) . ?
C19 C20 1.365(3) . ?
C20 C21 1.389(2) . ?
C21 C25 1.513(2) . ?
C22 C23 1.517(3) . ?
C22 C24 1.531(3) . ?
C25 C27 1.524(3) . ?
C25 C26 1.537(3) . ?
C28 C29 1.478(3) . ?
C30 C31 1.487(3) . ?
B3 B8 1.771(2) . ?
B3 B7 1.783(3) . ?
B3 B4 1.785(3) . ?
B4 B8 1.764(3) . ?
B4 B9 1.769(3) . ?
B4 B5 1.778(3) . ?
B5 B6 1.771(2) . ?
B5 B9 1.774(3) . ?
B5 B10 1.775(2) . ?
B6 B10 1.765(2) . ?
B6 B11 1.777(2) . ?
B7 B8 1.761(3) . ?
B7 B12 1.764(3) . ?
B7 B11 1.773(2) . ?
B8 B12 1.781(3) . ?
B8 B9 1.781(3) . ?
B9 B12 1.759(3) . ?
B9 B10 1.776(3) . ?
B10 B11 1.769(3) . ?
B10 B12 1.780(3) . ?
B11 B12 1.780(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C16 129.25(12) . . ?
O1 P1 O3 92.04(6) . . ?
O1 P1 C2 93.13(6) . . ?
O3 P1 C2 95.57(6) . . ?
C28 O1 P1 118.46(11) . . ?
C30 O3 P1 117.49(11) . . ?
C11 C1 C2 114.32(11) . . ?
C11 C1 B5 124.45(12) . . ?
C2 C1 B5 108.80(10) . . ?
C11 C1 B4 127.21(12) . . ?
C2 C1 B4 109.20(11) . . ?
B5 C1 B4 62.56(10) . . ?
C11 C1 B3 117.57(11) . . ?
C2 C1 B3 60.22(9) . . ?
B5 C1 B3 113.49(12) . . ?
B4 C1 B3 62.47(10) . . ?
C11 C1 B6 114.30(11) . . ?
C2 C1 B6 59.87(8) . . ?
B5 C1 B6 61.67(9) . . ?
B4 C1 B6 112.64(11) . . ?
B3 C1 B6 111.85(11) . . ?
B11 C2 C1 111.21(11) . . ?
B11 C2 B7 62.60(10) . . ?
C1 C2 B7 110.48(11) . . ?
B11 C2 B6 62.56(9) . . ?
C1 C2 B6 61.22(8) . . ?
B7 C2 B6 113.72(11) . . ?
B11 C2 B3 114.41(11) . . ?
C1 C2 B3 60.66(9) . . ?
B7 C2 B3 62.60(10) . . ?
B6 C2 B3 113.37(11) . . ?
B11 C2 P1 121.96(10) . . ?
C1 C2 P1 118.66(9) . . ?
B7 C2 P1 119.39(10) . . ?
B6 C2 P1 119.79(10) . . ?
B3 C2 P1 114.75(9) . . ?
N1 C11 C1 110.80(12) . . ?
N1 C11 C12 129.85(13) . . ?
C1 C11 C12 119.29(12) . . ?
C13 C12 C15 107.86(14) . . ?
C13 C12 C14 105.58(15) . . ?
C15 C12 C14 109.86(15) . . ?
C13 C12 C11 112.73(13) . . ?
C15 C12 C11 108.19(13) . . ?
C14 C12 C11 112.51(13) . . ?
C21 C16 C17 121.78(14) . . ?
C21 C16 N1 121.07(13) . . ?
C17 C16 N1 116.66(13) . . ?
C18 C17 C16 117.03(17) . . ?
C18 C17 C22 121.55(16) . . ?
C16 C17 C22 121.42(15) . . ?
C19 C18 C17 121.59(18) . . ?
C20 C19 C18 119.98(17) . . ?
C19 C20 C21 121.67(19) . . ?
C20 C21 C16 117.42(16) . . ?
C20 C21 C25 118.56(15) . . ?
C16 C21 C25 124.00(14) . . ?
C23 C22 C17 112.91(17) . . ?
C23 C22 C24 110.21(18) . . ?
C17 C22 C24 112.92(18) . . ?
C21 C25 C27 110.41(17) . . ?
C21 C25 C26 112.88(15) . . ?
C27 C25 C26 109.84(16) . . ?
O2 C28 O1 121.64(18) . . ?
O2 C28 C29 126.85(18) . . ?
O1 C28 C29 111.51(17) . . ?
O4 C30 O3 122.22(16) . . ?
O4 C30 C31 126.47(18) . . ?
O3 C30 C31 111.28(17) . . ?
C2 B3 C1 59.12(8) . . ?
C2 B3 B8 104.46(12) . . ?
C1 B3 B8 104.97(12) . . ?
C2 B3 B7 58.34(9) . . ?
C1 B3 B7 105.89(12) . . ?
B8 B3 B7 59.38(10) . . ?
C2 B3 B4 105.05(12) . . ?
C1 B3 B4 58.27(10) . . ?
B8 B3 B4 59.46(11) . . ?
B7 B3 B4 106.80(12) . . ?
C1 B4 B8 106.08(12) . . ?
C1 B4 B9 105.70(13) . . ?
B8 B4 B9 60.56(12) . . ?
C1 B4 B5 58.71(9) . . ?
B8 B4 B5 108.47(13) . . ?
B9 B4 B5 60.04(11) . . ?
C1 B4 B3 59.25(9) . . ?
B8 B4 B3 59.89(10) . . ?
B9 B4 B3 108.14(13) . . ?
B5 B4 B3 107.77(12) . . ?
C1 B5 B6 60.05(9) . . ?
C1 B5 B9 105.47(13) . . ?
B6 B5 B9 107.74(13) . . ?
C1 B5 B10 106.34(12) . . ?
B6 B5 B10 59.71(10) . . ?
B9 B5 B10 60.06(11) . . ?
C1 B5 B4 58.74(9) . . ?
B6 B5 B4 108.25(12) . . ?
B9 B5 B4 59.72(11) . . ?
B10 B5 B4 107.98(14) . . ?
C2 B6 C1 58.90(8) . . ?
C2 B6 B10 104.78(12) . . ?
C1 B6 B10 105.38(12) . . ?
C2 B6 B5 105.35(12) . . ?
C1 B6 B5 58.28(9) . . ?
B10 B6 B5 60.24(10) . . ?
C2 B6 B11 58.22(9) . . ?
C1 B6 B11 105.91(12) . . ?
B10 B6 B11 59.92(10) . . ?
B5 B6 B11 108.03(13) . . ?
C2 B7 B8 105.48(13) . . ?
C2 B7 B12 105.40(13) . . ?
B8 B7 B12 60.69(11) . . ?
C2 B7 B11 58.49(9) . . ?
B8 B7 B11 108.87(14) . . ?
B12 B7 B11 60.43(11) . . ?
C2 B7 B3 59.05(9) . . ?
B8 B7 B3 59.98(10) . . ?
B12 B7 B3 108.60(13) . . ?
B11 B7 B3 108.12(12) . . ?
B7 B8 B4 108.75(13) . . ?
B7 B8 B3 60.64(10) . . ?
B4 B8 B3 60.66(10) . . ?
B7 B8 B12 59.75(11) . . ?
B4 B8 B12 107.70(14) . . ?
B3 B8 B12 108.38(13) . . ?
B7 B8 B9 107.24(14) . . ?
B4 B8 B9 59.86(11) . . ?
B3 B8 B9 108.19(13) . . ?
B12 B8 B9 59.21(12) . . ?
B12 B9 B4 108.42(14) . . ?
B12 B9 B5 108.53(14) . . ?
B4 B9 B5 60.23(11) . . ?
B12 B9 B10 60.45(11) . . ?
B4 B9 B10 108.32(13) . . ?
B5 B9 B10 59.98(11) . . ?
B12 B9 B8 60.39(12) . . ?
B4 B9 B8 59.59(11) . . ?
B5 B9 B8 107.85(13) . . ?
B10 B9 B8 108.37(14) . . ?
B6 B10 B11 60.38(10) . . ?
B6 B10 B5 60.05(10) . . ?
B11 B10 B5 108.23(12) . . ?
B6 B10 B9 107.94(12) . . ?
B11 B10 B9 107.66(14) . . ?
B5 B10 B9 59.96(11) . . ?
B6 B10 B12 108.30(13) . . ?
B11 B10 B12 60.20(11) . . ?
B5 B10 B12 107.61(14) . . ?
B9 B10 B12 59.31(12) . . ?
C2 B11 B10 105.39(12) . . ?
C2 B11 B7 58.90(9) . . ?
B10 B11 B7 107.85(13) . . ?
C2 B11 B6 59.22(8) . . ?
B10 B11 B6 59.70(10) . . ?
B7 B11 B6 108.02(12) . . ?
C2 B11 B12 105.03(12) . . ?
B10 B11 B12 60.20(11) . . ?
B7 B11 B12 59.55(10) . . ?
B6 B11 B12 107.78(13) . . ?
B9 B12 B7 108.04(13) . . ?
B9 B12 B11 107.92(14) . . ?
B7 B12 B11 60.02(10) . . ?
B9 B12 B10 60.24(12) . . ?
B7 B12 B10 107.75(13) . . ?
B11 B12 B10 59.60(11) . . ?
B9 B12 B8 60.41(12) . . ?
B7 B12 B8 59.56(11) . . ?
B11 B12 B8 107.66(12) . . ?
B10 B12 B8 108.22(14) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.064
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.049 0.662 0.089 11.6 -0.1
2 0.500 0.000 0.000 213.3 36.4
3 0.951 0.338 0.911 11.6 -0.1
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1460829'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H72 B20 N2 P2 S'
_chemical_formula_weight         867.18

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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

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

_cell_length_a                   10.1770(4)
_cell_length_b                   10.4214(5)
_cell_length_c                   25.2588(11)
_cell_angle_alpha                101.4760(10)
_cell_angle_beta                 99.6420(10)
_cell_angle_gamma                90.2790(10)
_cell_volume                     2586.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    528
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92462
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.25
_reflns_number_total             9363
_reflns_number_gt                7894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0669P)²+1.0749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9363
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
S1 S 0.09714(5) 0.26611(6) 0.20199(2) 0.05414(16) Uani 1 1 d . . .
P1 P 0.14032(5) 0.18975(5) 0.27585(2) 0.03992(13) Uani 1 1 d . . .
P2 P 0.28576(5) 0.19232(4) 0.218365(19) 0.03686(13) Uani 1 1 d . . .
N1 N 0.21380(14) 0.06049(13) 0.35406(6) 0.0333(3) Uani 1 1 d . . .
N2 N 0.37912(14) 0.26334(15) 0.14126(6) 0.0371(3) Uani 1 1 d . . .
C1 C 0.06614(17) -0.09090(17) 0.29198(7) 0.0384(4) Uani 1 1 d . . .
C2 C 0.06548(17) 0.01569(19) 0.24771(7) 0.0392(4) Uani 1 1 d . . .
C11 C 0.13685(17) -0.03723(16) 0.35127(7) 0.0341(4) Uani 1 1 d . . .
C12 C 0.10392(19) -0.10033(18) 0.39844(8) 0.0434(4) Uani 1 1 d . . .
C13 C 0.2019(2) -0.0527(2) 0.45204(8) 0.0531(5) Uani 1 1 d . . .
H13A H 0.2905 -0.0767 0.4467 0.080 Uiso 1 1 calc R . .
H13B H 0.1772 -0.0926 0.4803 0.080 Uiso 1 1 calc R . .
H13C H 0.1995 0.0408 0.4627 0.080 Uiso 1 1 calc R . .
C14 C -0.0368(2) -0.0602(2) 0.40886(10) 0.0615(6) Uani 1 1 d . . .
H14A H -0.1004 -0.0893 0.3759 0.092 Uiso 1 1 calc R . .
H14B H -0.0378 0.0334 0.4197 0.092 Uiso 1 1 calc R . .
H14C H -0.0597 -0.0998 0.4375 0.092 Uiso 1 1 calc R . .
C15 C 0.1119(3) -0.2506(2) 0.38623(9) 0.0598(6) Uani 1 1 d . . .
H15A H 0.2000 -0.2739 0.3801 0.090 Uiso 1 1 calc R . .
H15B H 0.0482 -0.2873 0.3541 0.090 Uiso 1 1 calc R . .
H15C H 0.0925 -0.2843 0.4169 0.090 Uiso 1 1 calc R . .
C16 C 0.30127(19) 0.13808(16) 0.39926(7) 0.0360(4) Uani 1 1 d . . .
C17 C 0.43498(19) 0.10423(17) 0.40841(7) 0.0389(4) Uani 1 1 d . . .
C18 C 0.5243(2) 0.1913(2) 0.44698(8) 0.0553(5) Uani 1 1 d . . .
H18A H 0.6138 0.1717 0.4535 0.066 Uiso 1 1 calc R . .
C19 C 0.4821(3) 0.3060(2) 0.47562(9) 0.0691(7) Uani 1 1 d . . .
H19A H 0.5432 0.3630 0.5011 0.083 Uiso 1 1 calc R . .
C20 C 0.3510(3) 0.3360(2) 0.46668(9) 0.0674(7) Uani 1 1 d . . .
H20A H 0.3242 0.4133 0.4867 0.081 Uiso 1 1 calc R . .
C21 C 0.2564(2) 0.25459(18) 0.42852(8) 0.0486(5) Uani 1 1 d . . .
C22 C 0.48390(19) -0.02268(18) 0.37840(7) 0.0409(4) Uani 1 1 d . . .
H22A H 0.4053 -0.0809 0.3625 0.049 Uiso 1 1 calc R . .
C23 C 0.5751(3) -0.0925(2) 0.41714(10) 0.0641(6) Uani 1 1 d . . .
H23A H 0.5308 -0.1044 0.4466 0.096 Uiso 1 1 calc R . .
H23B H 0.6560 -0.0405 0.4318 0.096 Uiso 1 1 calc R . .
H23C H 0.5959 -0.1764 0.3974 0.096 Uiso 1 1 calc R . .
C24 C 0.5518(3) -0.0025(2) 0.33149(10) 0.0652(6) Uani 1 1 d . . .
H24A H 0.4931 0.0408 0.3074 0.098 Uiso 1 1 calc R . .
H24B H 0.5732 -0.0860 0.3115 0.098 Uiso 1 1 calc R . .
H24C H 0.6323 0.0503 0.3458 0.098 Uiso 1 1 calc R . .
C25 C 0.1111(3) 0.2915(2) 0.42181(10) 0.0606(6) Uani 1 1 d . . .
H25A H 0.0592 0.2237 0.3934 0.073 Uiso 1 1 calc R . .
C26 C 0.0558(4) 0.2982(3) 0.47530(13) 0.0979(11) Uani 1 1 d . . .
H26A H 0.0686 0.2164 0.4871 0.147 Uiso 1 1 calc R . .
H26B H -0.0376 0.3147 0.4691 0.147 Uiso 1 1 calc R . .
H26C H 0.1020 0.3676 0.5031 0.147 Uiso 1 1 calc R . .
C27 C 0.0904(3) 0.4231(2) 0.40419(12) 0.0803(8) Uani 1 1 d . . .
H27A H 0.1229 0.4201 0.3704 0.120 Uiso 1 1 calc R . .
H27B H 0.1382 0.4914 0.4321 0.120 Uiso 1 1 calc R . .
H27C H -0.0030 0.4404 0.3990 0.120 Uiso 1 1 calc R . .
C31 C 0.50462(18) 0.40146(17) 0.21669(7) 0.0376(4) Uani 1 1 d . . .
C32 C 0.39709(18) 0.34108(17) 0.25329(7) 0.0366(4) Uani 1 1 d . . .
C41 C 0.48637(17) 0.33240(18) 0.15542(7) 0.0372(4) Uani 1 1 d . . .
C42 C 0.5949(2) 0.3498(2) 0.12103(8) 0.0504(5) Uani 1 1 d . . .
C43 C 0.5473(2) 0.2931(3) 0.05975(8) 0.0630(6) Uani 1 1 d . . .
H43A H 0.5217 0.2022 0.0548 0.094 Uiso 1 1 calc R . .
H43B H 0.6184 0.3017 0.0399 0.094 Uiso 1 1 calc R . .
H43C H 0.4723 0.3400 0.0463 0.094 Uiso 1 1 calc R . .
C44 C 0.6339(3) 0.4939(3) 0.12567(10) 0.0739(7) Uani 1 1 d . . .
H44A H 0.5566 0.5397 0.1136 0.111 Uiso 1 1 calc R . .
H44B H 0.6999 0.5004 0.1032 0.111 Uiso 1 1 calc R . .
H44C H 0.6698 0.5322 0.1632 0.111 Uiso 1 1 calc R . .
C45 C 0.7175(2) 0.2727(3) 0.14007(11) 0.0767(8) Uani 1 1 d . . .
H45A H 0.6907 0.1826 0.1367 0.115 Uiso 1 1 calc R . .
H45B H 0.7538 0.3096 0.1777 0.115 Uiso 1 1 calc R . .
H45C H 0.7838 0.2782 0.1176 0.115 Uiso 1 1 calc R . .
C46 C 0.31902(17) 0.1803(2) 0.09103(7) 0.0413(4) Uani 1 1 d . . .
C47 C 0.2167(2) 0.2320(2) 0.05747(8) 0.0525(5) Uani 1 1 d . . .
C48 C 0.1488(2) 0.1467(3) 0.01156(9) 0.0675(7) Uani 1 1 d . . .
H48A H 0.0830 0.1790 -0.0120 0.081 Uiso 1 1 calc R . .
C49 C 0.1758(2) 0.0170(3) -0.00007(10) 0.0731(8) Uani 1 1 d . . .
H49A H 0.1285 -0.0378 -0.0311 0.088 Uiso 1 1 calc R . .
C50 C 0.2731(2) -0.0322(3) 0.03426(9) 0.0626(6) Uani 1 1 d . . .
H50A H 0.2892 -0.1212 0.0264 0.075 Uiso 1 1 calc R . .
C51 C 0.34803(19) 0.0468(2) 0.08031(8) 0.0466(5) Uani 1 1 d . . .
C52 C 0.1784(3) 0.3742(3) 0.07057(12) 0.0794(8) Uani 1 1 d . . .
H52A H 0.2304 0.4153 0.1063 0.095 Uiso 1 1 calc R . .
C53 C 0.2099(4) 0.4511(4) 0.0281(2) 0.152(2) Uani 1 1 d . . .
H53A H 0.1845 0.5401 0.0380 0.228 Uiso 1 1 calc R . .
H53B H 0.1611 0.4117 -0.0074 0.228 Uiso 1 1 calc R . .
H53C H 0.3038 0.4496 0.0271 0.228 Uiso 1 1 calc R . .
C54 C 0.0322(3) 0.3870(4) 0.07445(14) 0.1016(11) Uani 1 1 d . . .
H54A H 0.0112 0.3415 0.1017 0.152 Uiso 1 1 calc R . .
H54B H -0.0209 0.3498 0.0396 0.152 Uiso 1 1 calc R . .
H54C H 0.0134 0.4780 0.0846 0.152 Uiso 1 1 calc R . .
C55 C 0.4591(2) -0.0135(2) 0.11456(9) 0.0507(5) Uani 1 1 d . . .
H55A H 0.5021 0.0562 0.1446 0.061 Uiso 1 1 calc R . .
C56 C 0.5656(2) -0.0683(3) 0.08073(11) 0.0720(7) Uani 1 1 d . . .
H56A H 0.5980 -0.0007 0.0648 0.108 Uiso 1 1 calc R . .
H56B H 0.5273 -0.1401 0.0521 0.108 Uiso 1 1 calc R . .
H56C H 0.6382 -0.0983 0.1041 0.108 Uiso 1 1 calc R . .
C57 C 0.4089(3) -0.1216(3) 0.13990(12) 0.0760(7) Uani 1 1 d . . .
H57A H 0.3430 -0.0877 0.1615 0.114 Uiso 1 1 calc R . .
H57B H 0.4822 -0.1520 0.1628 0.114 Uiso 1 1 calc R . .
H57C H 0.3699 -0.1931 0.1113 0.114 Uiso 1 1 calc R . .
B3 B 0.1686(2) -0.1136(2) 0.24238(8) 0.0390(5) Uani 1 1 d . . .
H3 H 0.2779 -0.1018 0.2523 0.047 Uiso 1 1 calc R . .
B4 B 0.0806(3) -0.2471(2) 0.25664(10) 0.0509(6) Uani 1 1 d . . .
H4 H 0.1333 -0.3236 0.2752 0.061 Uiso 1 1 calc R . .
B5 B -0.0746(2) -0.1906(3) 0.27292(11) 0.0574(6) Uani 1 1 d . . .
H5 H -0.1240 -0.2312 0.3019 0.069 Uiso 1 1 calc R . .
B6 B -0.0804(2) -0.0199(3) 0.27028(11) 0.0522(6) Uani 1 1 d . . .
H6 H -0.1301 0.0517 0.2977 0.063 Uiso 1 1 calc R . .
B7 B 0.0744(2) -0.0680(3) 0.18344(9) 0.0499(6) Uani 1 1 d . . .
H7 H 0.1225 -0.0281 0.1540 0.060 Uiso 1 1 calc R . .
B8 B 0.0839(3) -0.2349(3) 0.18772(10) 0.0583(6) Uani 1 1 d . . .
H8 H 0.1384 -0.3037 0.1611 0.070 Uiso 1 1 calc R . .
B9 B -0.0663(3) -0.2813(3) 0.20731(12) 0.0691(8) Uani 1 1 d . . .
H9 H -0.1100 -0.3815 0.1932 0.083 Uiso 1 1 calc R . .
B10 B -0.1674(3) -0.1417(3) 0.21570(12) 0.0730(9) Uani 1 1 d . . .
H10 H -0.2770 -0.1500 0.2074 0.088 Uiso 1 1 calc R . .
B11 B -0.0785(2) -0.0104(3) 0.20082(11) 0.0586(7) Uani 1 1 d . . .
H11 H -0.1299 0.0675 0.1829 0.070 Uiso 1 1 calc R . .
B12 B -0.0714(3) -0.1713(3) 0.16214(12) 0.0698(8) Uani 1 1 d . . .
H12 H -0.1190 -0.1996 0.1189 0.084 Uiso 1 1 calc R . .
B33 B 0.5641(2) 0.3072(2) 0.26399(9) 0.0437(5) Uani 1 1 d . . .
H33 H 0.6022 0.2089 0.2523 0.052 Uiso 1 1 calc R . .
B34 B 0.6512(2) 0.4531(2) 0.25950(10) 0.0506(6) Uani 1 1 d . . .
H34 H 0.7483 0.4504 0.2457 0.061 Uiso 1 1 calc R . .
B35 B 0.5300(3) 0.5667(2) 0.24225(10) 0.0524(6) Uani 1 1 d . . .
H35 H 0.5476 0.6380 0.2172 0.063 Uiso 1 1 calc R . .
B36 B 0.3698(2) 0.4906(2) 0.23586(10) 0.0447(5) Uani 1 1 d . . .
H36 H 0.2839 0.5095 0.2061 0.054 Uiso 1 1 calc R . .
B37 B 0.4736(3) 0.3489(2) 0.31912(9) 0.0485(5) Uani 1 1 d . . .
H37 H 0.4549 0.2776 0.3440 0.058 Uiso 1 1 calc R . .
B38 B 0.6339(3) 0.4208(3) 0.32461(10) 0.0580(6) Uani 1 1 d . . .
H38 H 0.7198 0.3967 0.3531 0.070 Uiso 1 1 calc R . .
B39 B 0.6117(3) 0.5814(3) 0.31081(11) 0.0609(7) Uani 1 1 d . . .
H39 H 0.6836 0.6628 0.3308 0.073 Uiso 1 1 calc R . .
B40 B 0.4385(3) 0.6056(2) 0.29607(11) 0.0575(6) Uani 1 1 d . . .
H40 H 0.3967 0.7028 0.3061 0.069 Uiso 1 1 calc R . .
B41 B 0.3532(3) 0.4624(2) 0.30177(10) 0.0486(5) Uani 1 1 d . . .
H41 H 0.2559 0.4654 0.3154 0.058 Uiso 1 1 calc R . .
B42 B 0.5032(3) 0.5179(3) 0.34791(10) 0.0610(7) Uani 1 1 d . . .
H42 H 0.5044 0.5578 0.3917 0.073 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
S1 P2 2.0790(7) . ?
S1 P1 2.1510(7) . ?
P1 C2 1.9152(19) . ?
P1 P2 2.2439(6) . ?
P2 C32 1.8892(18) . ?
N1 C11 1.265(2) . ?
N1 C16 1.426(2) . ?
N2 C41 1.263(2) . ?
N2 C46 1.425(2) . ?
C1 C11 1.541(2) . ?
C1 B5 1.708(3) . ?
C1 B4 1.714(3) . ?
C1 B6 1.723(3) . ?
C1 C2 1.725(2) . ?
C1 B3 1.742(3) . ?
C2 B7 1.700(3) . ?
C2 B11 1.706(3) . ?
C2 B3 1.710(3) . ?
C2 B6 1.740(3) . ?
C11 C12 1.552(2) . ?
C12 C13 1.533(3) . ?
C12 C15 1.540(3) . ?
C12 C14 1.544(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.411(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.379(3) . ?
C19 C20 1.364(4) . ?
C20 C21 1.390(3) . ?
C21 C25 1.520(3) . ?
C22 C24 1.516(3) . ?
C22 C23 1.528(3) . ?
C25 C27 1.529(3) . ?
C25 C26 1.538(3) . ?
C31 C41 1.551(2) . ?
C31 B34 1.704(3) . ?
C31 B35 1.716(3) . ?
C31 B33 1.729(3) . ?
C31 C32 1.735(2) . ?
C31 B36 1.742(3) . ?
C32 B41 1.694(3) . ?
C32 B37 1.700(3) . ?
C32 B36 1.714(3) . ?
C32 B33 1.726(3) . ?
C41 C42 1.546(2) . ?
C42 C44 1.528(3) . ?
C42 C43 1.537(3) . ?
C42 C45 1.548(3) . ?
C46 C51 1.406(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.389(3) . ?
C47 C52 1.520(4) . ?
C48 C49 1.364(4) . ?
C49 C50 1.375(4) . ?
C50 C51 1.389(3) . ?
C51 C55 1.522(3) . ?
C52 C54 1.512(4) . ?
C52 C53 1.532(5) . ?
C55 C57 1.527(3) . ?
C55 C56 1.534(3) . ?
B3 B8 1.772(3) . ?
B3 B4 1.778(3) . ?
B3 B7 1.780(3) . ?
B4 B9 1.763(4) . ?
B4 B5 1.772(4) . ?
B4 B8 1.777(4) . ?
B5 B9 1.753(4) . ?
B5 B10 1.755(4) . ?
B5 B6 1.794(4) . ?
B6 B11 1.780(3) . ?
B6 B10 1.783(4) . ?
B7 B11 1.763(4) . ?
B7 B8 1.765(4) . ?
B7 B12 1.771(3) . ?
B8 B9 1.777(4) . ?
B8 B12 1.787(4) . ?
B9 B12 1.766(4) . ?
B9 B10 1.784(5) . ?
B10 B11 1.772(4) . ?
B10 B12 1.777(4) . ?
B11 B12 1.773(4) . ?
B33 B38 1.777(3) . ?
B33 B37 1.780(3) . ?
B33 B34 1.788(3) . ?
B34 B39 1.766(4) . ?
B34 B35 1.775(4) . ?
B34 B38 1.779(3) . ?
B35 B40 1.758(3) . ?
B35 B39 1.768(4) . ?
B35 B36 1.778(3) . ?
B36 B40 1.774(3) . ?
B36 B41 1.782(3) . ?
B37 B38 1.764(4) . ?
B37 B42 1.769(3) . ?
B37 B41 1.770(4) . ?
B38 B42 1.783(4) . ?
B38 B39 1.784(4) . ?
B39 B42 1.767(4) . ?
B39 B40 1.770(4) . ?
B40 B41 1.765(3) . ?
B40 B42 1.783(4) . ?
B41 B42 1.775(4) . ?

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
P2 S1 P1 64.05(2) . . ?
C2 P1 S1 98.86(6) . . ?
C2 P1 P2 98.83(6) . . ?
S1 P1 P2 56.42(2) . . ?
C32 P2 S1 104.49(6) . . ?
C32 P2 P1 102.62(6) . . ?
S1 P2 P1 59.54(2) . . ?
C11 N1 C16 131.29(15) . . ?
C41 N2 C46 132.89(15) . . ?
C11 C1 B5 125.93(15) . . ?
C11 C1 B4 124.12(15) . . ?
B5 C1 B4 62.38(14) . . ?
C11 C1 B6 116.82(16) . . ?
B5 C1 B6 63.04(14) . . ?
B4 C1 B6 114.02(16) . . ?
C11 C1 C2 115.20(13) . . ?
B5 C1 C2 109.66(14) . . ?
B4 C1 C2 108.75(14) . . ?
B6 C1 C2 60.61(11) . . ?
C11 C1 B3 115.63(14) . . ?
B5 C1 B3 112.49(15) . . ?
B4 C1 B3 61.93(12) . . ?
B6 C1 B3 111.63(14) . . ?
C2 C1 B3 59.10(11) . . ?
B7 C2 B11 62.33(14) . . ?
B7 C2 B3 62.92(13) . . ?
B11 C2 B3 113.61(17) . . ?
B7 C2 C1 110.45(15) . . ?
B11 C2 C1 109.15(14) . . ?
B3 C2 C1 60.94(11) . . ?
B7 C2 B6 113.42(16) . . ?
B11 C2 B6 62.20(13) . . ?
B3 C2 B6 112.36(15) . . ?
C1 C2 B6 59.63(11) . . ?
B7 C2 P1 122.70(13) . . ?
B11 C2 P1 120.26(14) . . ?
B3 C2 P1 119.53(12) . . ?
C1 C2 P1 118.98(12) . . ?
B6 C2 P1 115.47(14) . . ?
N1 C11 C1 111.58(14) . . ?
N1 C11 C12 128.74(16) . . ?
C1 C11 C12 119.63(14) . . ?
C13 C12 C15 105.23(17) . . ?
C13 C12 C14 107.74(17) . . ?
C15 C12 C14 110.51(17) . . ?
C13 C12 C11 112.06(15) . . ?
C15 C12 C11 112.92(16) . . ?
C14 C12 C11 108.27(16) . . ?
C17 C16 C21 121.86(17) . . ?
C17 C16 N1 117.89(15) . . ?
C21 C16 N1 119.71(17) . . ?
C18 C17 C16 117.68(18) . . ?
C18 C17 C22 119.91(19) . . ?
C16 C17 C22 122.41(15) . . ?
C19 C18 C17 121.1(2) . . ?
C20 C19 C18 120.2(2) . . ?
C19 C20 C21 121.9(2) . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C25 119.36(19) . . ?
C16 C21 C25 123.43(19) . . ?
C24 C22 C17 112.35(16) . . ?
C24 C22 C23 110.47(19) . . ?
C17 C22 C23 112.15(16) . . ?
C21 C25 C27 112.50(19) . . ?
C21 C25 C26 111.3(2) . . ?
C27 C25 C26 108.35(19) . . ?
C41 C31 B34 127.01(15) . . ?
C41 C31 B35 126.24(15) . . ?
B34 C31 B35 62.52(14) . . ?
C41 C31 B33 116.35(15) . . ?
B34 C31 B33 62.78(12) . . ?
B35 C31 B33 113.17(15) . . ?
C41 C31 C32 114.01(13) . . ?
B34 C31 C32 108.94(14) . . ?
B35 C31 C32 107.93(14) . . ?
B33 C31 C32 59.75(11) . . ?
C41 C31 B36 115.23(15) . . ?
B34 C31 B36 112.78(16) . . ?
B35 C31 B36 61.85(13) . . ?
B33 C31 B36 110.92(14) . . ?
C32 C31 B36 59.04(10) . . ?
B41 C32 B37 62.86(14) . . ?
B41 C32 B36 63.06(12) . . ?
B37 C32 B36 114.33(15) . . ?
B41 C32 B33 114.16(16) . . ?
B37 C32 B33 62.61(13) . . ?
B36 C32 B33 112.50(14) . . ?
B41 C32 C31 110.83(13) . . ?
B37 C32 C31 110.08(14) . . ?
B36 C32 C31 60.68(11) . . ?
B33 C32 C31 59.95(11) . . ?
B41 C32 P2 123.45(13) . . ?
B37 C32 P2 118.10(12) . . ?
B36 C32 P2 121.54(13) . . ?
B33 C32 P2 113.17(12) . . ?
C31 C32 P2 118.74(11) . . ?
N2 C41 C42 128.83(17) . . ?
N2 C41 C31 111.01(15) . . ?
C42 C41 C31 120.12(15) . . ?
C44 C42 C43 106.51(19) . . ?
C44 C42 C41 112.20(18) . . ?
C43 C42 C41 111.66(16) . . ?
C44 C42 C45 110.9(2) . . ?
C43 C42 C45 107.11(19) . . ?
C41 C42 C45 108.37(17) . . ?
C51 C46 C47 121.87(18) . . ?
C51 C46 N2 119.97(16) . . ?
C47 C46 N2 117.46(18) . . ?
C48 C47 C46 117.2(2) . . ?
C48 C47 C52 120.3(2) . . ?
C46 C47 C52 122.45(19) . . ?
C49 C48 C47 122.1(2) . . ?
C48 C49 C50 119.7(2) . . ?
C49 C50 C51 122.0(2) . . ?
C50 C51 C46 117.1(2) . . ?
C50 C51 C55 118.9(2) . . ?
C46 C51 C55 123.98(17) . . ?
C54 C52 C47 112.3(2) . . ?
C54 C52 C53 108.3(2) . . ?
C47 C52 C53 112.3(3) . . ?
C51 C55 C57 113.18(19) . . ?
C51 C55 C56 111.29(18) . . ?
C57 C55 C56 109.0(2) . . ?
C2 B3 C1 59.97(11) . . ?
C2 B3 B8 105.40(16) . . ?
C1 B3 B8 105.35(15) . . ?
C2 B3 B4 106.51(15) . . ?
C1 B3 B4 58.26(12) . . ?
B8 B3 B4 60.05(13) . . ?
C2 B3 B7 58.28(12) . . ?
C1 B3 B7 106.07(15) . . ?
B8 B3 B7 59.60(14) . . ?
B4 B3 B7 107.58(16) . . ?
C1 B4 B9 105.38(19) . . ?
C1 B4 B5 58.66(13) . . ?
B9 B4 B5 59.44(16) . . ?
C1 B4 B8 106.37(17) . . ?
B9 B4 B8 60.26(15) . . ?
B5 B4 B8 107.80(19) . . ?
C1 B4 B3 59.81(11) . . ?
B9 B4 B3 107.78(18) . . ?
B5 B4 B3 107.80(17) . . ?
B8 B4 B3 59.82(12) . . ?
C1 B5 B9 106.07(17) . . ?
C1 B5 B10 106.38(17) . . ?
B9 B5 B10 61.14(18) . . ?
C1 B5 B4 58.96(12) . . ?
B9 B5 B4 60.02(16) . . ?
B10 B5 B4 109.0(2) . . ?
C1 B5 B6 58.88(12) . . ?
B9 B5 B6 108.89(19) . . ?
B10 B5 B6 60.32(16) . . ?
B4 B5 B6 107.86(16) . . ?
C1 B6 C2 59.76(11) . . ?
C1 B6 B11 105.89(17) . . ?
C2 B6 B11 57.96(12) . . ?
C1 B6 B10 104.51(19) . . ?
C2 B6 B10 104.42(18) . . ?
B11 B6 B10 59.63(15) . . ?
C1 B6 B5 58.08(12) . . ?
C2 B6 B5 105.16(17) . . ?
B11 B6 B5 106.3(2) . . ?
B10 B6 B5 58.76(16) . . ?
C2 B7 B11 58.98(13) . . ?
C2 B7 B8 106.12(16) . . ?
B11 B7 B8 108.74(18) . . ?
C2 B7 B12 106.10(18) . . ?
B11 B7 B12 60.22(16) . . ?
B8 B7 B12 60.69(16) . . ?
C2 B7 B3 58.80(11) . . ?
B11 B7 B3 107.58(16) . . ?
B8 B7 B3 59.99(13) . . ?
B12 B7 B3 108.21(17) . . ?
B7 B8 B3 60.41(13) . . ?
B7 B8 B4 108.28(18) . . ?
B3 B8 B4 60.13(12) . . ?
B7 B8 B9 107.4(2) . . ?
B3 B8 B9 107.42(18) . . ?
B4 B8 B9 59.49(14) . . ?
B7 B8 B12 59.81(15) . . ?
B3 B8 B12 107.85(19) . . ?
B4 B8 B12 107.3(2) . . ?
B9 B8 B12 59.41(17) . . ?
B5 B9 B4 60.55(14) . . ?
B5 B9 B12 108.2(2) . . ?
B4 B9 B12 108.86(17) . . ?
B5 B9 B8 108.67(17) . . ?
B4 B9 B8 60.25(14) . . ?
B12 B9 B8 60.58(16) . . ?
B5 B9 B10 59.49(17) . . ?
B4 B9 B10 108.13(19) . . ?
B12 B9 B10 60.08(18) . . ?
B8 B9 B10 108.4(2) . . ?
B5 B10 B11 108.39(17) . . ?
B5 B10 B12 107.6(2) . . ?
B11 B10 B12 59.94(17) . . ?
B5 B10 B6 60.92(15) . . ?
B11 B10 B6 60.09(15) . . ?
B12 B10 B6 108.29(17) . . ?
B5 B10 B9 59.36(17) . . ?
B11 B10 B9 107.2(2) . . ?
B12 B10 B9 59.46(18) . . ?
B6 B10 B9 107.96(18) . . ?
C2 B11 B7 58.68(12) . . ?
C2 B11 B10 106.39(17) . . ?
B7 B11 B10 108.3(2) . . ?
C2 B11 B12 105.79(18) . . ?
B7 B11 B12 60.13(15) . . ?
B10 B11 B12 60.18(18) . . ?
C2 B11 B6 59.85(12) . . ?
B7 B11 B6 108.54(17) . . ?
B10 B11 B6 60.28(15) . . ?
B12 B11 B6 108.6(2) . . ?
B9 B12 B7 107.57(18) . . ?
B9 B12 B11 107.9(2) . . ?
B7 B12 B11 59.65(15) . . ?
B9 B12 B10 60.46(18) . . ?
B7 B12 B10 107.72(19) . . ?
B11 B12 B10 59.88(17) . . ?
B9 B12 B8 60.01(16) . . ?
B7 B12 B8 59.49(14) . . ?
B11 B12 B8 107.33(17) . . ?
B10 B12 B8 108.22(19) . . ?
C32 B33 C31 60.31(11) . . ?
C32 B33 B38 104.56(17) . . ?
C31 B33 B38 105.42(16) . . ?
C32 B33 B37 57.99(12) . . ?
C31 B33 B37 106.70(16) . . ?
B38 B33 B37 59.47(14) . . ?
C32 B33 B34 105.59(15) . . ?
C31 B33 B34 57.92(12) . . ?
B38 B33 B34 59.87(13) . . ?
B37 B33 B34 107.23(16) . . ?
C31 B34 B39 106.14(18) . . ?
C31 B34 B35 59.08(13) . . ?
B39 B34 B35 59.90(15) . . ?
C31 B34 B38 106.40(16) . . ?
B39 B34 B38 60.43(15) . . ?
B35 B34 B38 108.27(18) . . ?
C31 B34 B33 59.30(11) . . ?
B39 B34 B33 107.80(17) . . ?
B35 B34 B33 107.62(16) . . ?
B38 B34 B33 59.74(13) . . ?
C31 B35 B40 106.70(15) . . ?
C31 B35 B39 105.52(17) . . ?
B40 B35 B39 60.28(16) . . ?
C31 B35 B34 58.40(12) . . ?
B40 B35 B34 108.16(18) . . ?
B39 B35 B34 59.80(15) . . ?
C31 B35 B36 59.80(12) . . ?
B40 B35 B36 60.24(14) . . ?
B39 B35 B36 108.15(17) . . ?
B34 B35 B36 107.80(16) . . ?
C32 B36 C31 60.27(11) . . ?
C32 B36 B40 104.39(16) . . ?
C31 B36 B40 104.85(17) . . ?
C32 B36 B35 106.14(16) . . ?
C31 B36 B35 58.35(12) . . ?
B40 B36 B35 59.32(14) . . ?
C32 B36 B41 57.93(11) . . ?
C31 B36 B41 106.46(16) . . ?
B40 B36 B41 59.53(13) . . ?
B35 B36 B41 107.27(18) . . ?
C32 B37 B38 106.21(16) . . ?
C32 B37 B42 105.59(16) . . ?
B38 B37 B42 60.60(15) . . ?
C32 B37 B41 58.41(12) . . ?
B38 B37 B41 108.67(17) . . ?
B42 B37 B41 60.21(15) . . ?
C32 B37 B33 59.40(11) . . ?
B38 B37 B33 60.17(13) . . ?
B42 B37 B33 108.51(16) . . ?
B41 B37 B33 107.93(15) . . ?
B37 B38 B33 60.36(13) . . ?
B37 B38 B34 108.34(17) . . ?
B33 B38 B34 60.39(13) . . ?
B37 B38 B42 59.85(14) . . ?
B33 B38 B42 108.07(18) . . ?
B34 B38 B42 107.46(19) . . ?
B37 B38 B39 107.18(19) . . ?
B33 B38 B39 107.52(17) . . ?
B34 B38 B39 59.42(14) . . ?
B42 B38 B39 59.39(15) . . ?
B34 B39 B42 108.75(17) . . ?
B34 B39 B35 60.30(14) . . ?
B42 B39 B35 108.60(18) . . ?
B34 B39 B40 108.01(18) . . ?
B42 B39 B40 60.53(16) . . ?
B35 B39 B40 59.58(15) . . ?
B34 B39 B38 60.15(14) . . ?
B42 B39 B38 60.27(16) . . ?
B35 B39 B38 108.36(17) . . ?
B40 B39 B38 108.28(17) . . ?
B35 B40 B41 108.91(16) . . ?
B35 B40 B39 60.14(15) . . ?
B41 B40 B39 107.86(19) . . ?
B35 B40 B36 60.44(13) . . ?
B41 B40 B36 60.46(13) . . ?
B39 B40 B36 108.20(17) . . ?
B35 B40 B42 108.33(19) . . ?
B41 B40 B42 60.04(14) . . ?
B39 B40 B42 59.64(16) . . ?
B36 B40 B42 108.42(17) . . ?
C32 B41 B40 105.61(16) . . ?
C32 B41 B37 58.73(12) . . ?
B40 B41 B37 108.00(18) . . ?
C32 B41 B42 105.58(17) . . ?
B40 B41 B42 60.46(15) . . ?
B37 B41 B42 59.88(15) . . ?
C32 B41 B36 59.01(11) . . ?
B40 B41 B36 60.01(13) . . ?
B37 B41 B36 107.70(16) . . ?
B42 B41 B36 108.39(17) . . ?
B39 B42 B37 107.70(18) . . ?
B39 B42 B41 107.57(18) . . ?
B37 B42 B41 59.91(14) . . ?
B39 B42 B38 60.34(16) . . ?
B37 B42 B38 59.55(15) . . ?
B41 B42 B38 107.60(17) . . ?
B39 B42 B40 59.83(16) . . ?
B37 B42 B40 107.26(17) . . ?
B41 B42 B40 59.49(14) . . ?
B38 B42 B40 107.77(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1460830'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H72 B20 N2 P2 Se'
_chemical_formula_weight         914.07

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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.2136(4)
_cell_length_b                   10.4144(5)
_cell_length_c                   25.2740(12)
_cell_angle_alpha                101.6105(15)
_cell_angle_beta                 99.7572(13)
_cell_angle_gamma                90.6407(13)
_cell_volume                     2592.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    547
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94040
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         25.250
_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             9397
_reflns_number_gt                8024
_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0694P)²+1.2493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9397
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Se1 Se 0.57765(2) 0.77468(3) 0.69897(2) 0.05520(11) Uani 1 1 d . . . . .
P1 P 0.77669(6) 0.69317(6) 0.71684(2) 0.03585(14) Uani 1 1 d . . . . .
P2 P 0.63489(6) 0.68775(6) 0.77585(2) 0.03870(15) Uani 1 1 d . . . . .
N1 N 0.87541(18) 0.76331(18) 0.64056(7) 0.0356(4) Uani 1 1 d . . . . .
N2 N 0.71323(17) 0.55890(16) 0.85398(7) 0.0321(4) Uani 1 1 d . . . . .
C1 C 1.0011(2) 0.9006(2) 0.71663(9) 0.0348(5) Uani 1 1 d . . . . .
C2 C 0.8911(2) 0.8405(2) 0.75260(9) 0.0346(5) Uani 1 1 d . . . . .
C11 C 0.9833(2) 0.8319(2) 0.65523(9) 0.0337(5) Uani 1 1 d . . . . .
C12 C 1.0921(2) 0.8497(3) 0.62128(10) 0.0481(6) Uani 1 1 d . . . . .
C13 C 1.0462(3) 0.7917(3) 0.55995(10) 0.0585(7) Uani 1 1 d . . . . .
H13A H 1.0201 0.7007 0.5551 0.088 Uiso 1 1 calc R U . . .
H13B H 0.9718 0.8382 0.5459 0.088 Uiso 1 1 calc R U . . .
H13C H 1.1178 0.8001 0.5405 0.088 Uiso 1 1 calc R U . . .
C14 C 1.1321(3) 0.9940(3) 0.62649(13) 0.0729(9) Uani 1 1 d . . . . .
H14A H 1.1615 1.0336 0.6645 0.109 Uiso 1 1 calc R U . . .
H14B H 1.2029 1.0005 0.6064 0.109 Uiso 1 1 calc R U . . .
H14C H 1.0570 1.0385 0.6119 0.109 Uiso 1 1 calc R U . . .
C15 C 1.2136(3) 0.7729(4) 0.64076(13) 0.0762(10) Uani 1 1 d . . . . .
H15A H 1.1865 0.6826 0.6372 0.114 Uiso 1 1 calc R U . . .
H15B H 1.2805 0.7786 0.6187 0.114 Uiso 1 1 calc R U . . .
H15C H 1.2493 0.8099 0.6785 0.114 Uiso 1 1 calc R U . . .
C16 C 0.8161(2) 0.6800(2) 0.59002(9) 0.0390(5) Uani 1 1 d . . . . .
C17 C 0.7141(2) 0.7310(3) 0.55641(10) 0.0519(6) Uani 1 1 d . . . . .
C18 C 0.6478(3) 0.6461(4) 0.50979(12) 0.0659(8) Uani 1 1 d . . . . .
H18A H 0.5828 0.6782 0.4860 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6758(3) 0.5165(4) 0.49806(12) 0.0716(9) Uani 1 1 d . . . . .
H19A H 0.6297 0.4616 0.4666 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7717(3) 0.4669(3) 0.53247(12) 0.0615(8) Uani 1 1 d . . . . .
H20A H 0.7879 0.3780 0.5243 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8455(2) 0.5464(3) 0.57935(10) 0.0451(6) Uani 1 1 d . . . . .
C22 C 0.9548(3) 0.4865(3) 0.61401(11) 0.0502(6) Uani 1 1 d . . . . .
H22A H 0.9978 0.5568 0.6440 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0616(3) 0.4303(4) 0.58104(13) 0.0705(8) Uani 1 1 d . . . . .
H23A H 1.1289 0.3934 0.6041 0.106 Uiso 1 1 calc R U . . .
H23B H 1.0216 0.3632 0.5505 0.106 Uiso 1 1 calc R U . . .
H23C H 1.1010 0.4991 0.5679 0.106 Uiso 1 1 calc R U . . .
C24 C 0.9037(4) 0.3798(3) 0.63943(16) 0.0785(10) Uani 1 1 d . . . . .
H24A H 0.9771 0.3459 0.6607 0.118 Uiso 1 1 calc R U . . .
H24B H 0.8423 0.4158 0.6627 0.118 Uiso 1 1 calc R U . . .
H24C H 0.8594 0.3102 0.6109 0.118 Uiso 1 1 calc R U . . .
C25 C 0.6744(4) 0.8722(4) 0.57015(15) 0.0796(10) Uani 1 1 d . . . . .
H25A H 0.7188 0.9105 0.6076 0.096 Uiso 1 1 calc R U . . .
C26 C 0.7174(5) 0.9544(6) 0.5323(3) 0.158(3) Uani 1 1 d . . . . .
H26A H 0.8113 0.9484 0.5328 0.236 Uiso 1 1 calc R U . . .
H26B H 0.6705 0.9226 0.4956 0.236 Uiso 1 1 calc R U . . .
H26C H 0.6976 1.0443 0.5445 0.236 Uiso 1 1 calc R U . . .
C27 C 0.5269(4) 0.8847(5) 0.56800(19) 0.1028(14) Uani 1 1 d . . . . .
H27A H 0.5078 0.9757 0.5770 0.154 Uiso 1 1 calc R U . . .
H27B H 0.4809 0.8467 0.5317 0.154 Uiso 1 1 calc R U . . .
H27C H 0.4981 0.8396 0.5939 0.154 Uiso 1 1 calc R U . . .
C31 C 0.5652(2) 0.4061(2) 0.79200(9) 0.0360(5) Uani 1 1 d . . . . .
C32 C 0.5608(2) 0.5131(2) 0.74742(9) 0.0381(5) Uani 1 1 d . . . . .
C41 C 0.6363(2) 0.4610(2) 0.85107(9) 0.0333(4) Uani 1 1 d . . . . .
C42 C 0.6034(2) 0.3980(2) 0.89850(10) 0.0425(5) Uani 1 1 d . . . . .
C43 C 0.7014(3) 0.4473(3) 0.95215(10) 0.0521(6) Uani 1 1 d . . . . .
H43A H 0.7898 0.4246 0.9468 0.078 Uiso 1 1 calc R U . . .
H43B H 0.6984 0.5409 0.9628 0.078 Uiso 1 1 calc R U . . .
H43C H 0.6775 0.4073 0.9804 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4632(3) 0.4361(3) 0.90862(13) 0.0614(7) Uani 1 1 d . . . . .
H44A H 0.3999 0.4062 0.8755 0.092 Uiso 1 1 calc R U . . .
H44B H 0.4406 0.3962 0.9372 0.092 Uiso 1 1 calc R U . . .
H44C H 0.4616 0.5298 0.9195 0.092 Uiso 1 1 calc R U . . .
C45 C 0.6122(3) 0.2474(2) 0.88644(12) 0.0586(7) Uani 1 1 d . . . . .
H45A H 0.5527 0.2100 0.8531 0.088 Uiso 1 1 calc R U . . .
H45B H 0.7015 0.2252 0.8826 0.088 Uiso 1 1 calc R U . . .
H45C H 0.5878 0.2132 0.9162 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8010(2) 0.63742(19) 0.89927(8) 0.0353(5) Uani 1 1 d . . . . .
C47 C 0.9339(2) 0.6045(2) 0.90841(8) 0.0381(5) Uani 1 1 d . . . . .
C48 C 1.0231(3) 0.6921(3) 0.94714(10) 0.0546(7) Uani 1 1 d . . . . .
H48A H 1.1124 0.6729 0.9538 0.065 Uiso 1 1 calc R U . . .
C49 C 0.9816(4) 0.8069(3) 0.97584(12) 0.0702(9) Uani 1 1 d . . . . .
H49A H 1.0427 0.8647 1.0012 0.084 Uiso 1 1 calc R U . . .
C50 C 0.8515(4) 0.8353(3) 0.96696(12) 0.0667(9) Uani 1 1 d . . . . .
H50A H 0.8250 0.9122 0.9872 0.080 Uiso 1 1 calc R U . . .
C51 C 0.7562(3) 0.7539(2) 0.92871(10) 0.0491(6) Uani 1 1 d . . . . .
C52 C 0.6116(3) 0.7893(3) 0.92188(13) 0.0617(8) Uani 1 1 d . . . . .
H52A H 0.5597 0.7207 0.8936 0.074 Uiso 1 1 calc R U . . .
C53 C 0.5563(5) 0.7977(4) 0.97545(17) 0.0975(14) Uani 1 1 d . . . . .
H53A H 0.4648 0.8202 0.9697 0.146 Uiso 1 1 calc R U . . .
H53B H 0.5627 0.7144 0.9862 0.146 Uiso 1 1 calc R U . . .
H53C H 0.6069 0.8637 1.0038 0.146 Uiso 1 1 calc R U . . .
C54 C 0.5907(4) 0.9209(3) 0.90408(16) 0.0817(11) Uani 1 1 d . . . . .
H54A H 0.4981 0.9392 0.9003 0.123 Uiso 1 1 calc R U . . .
H54B H 0.6414 0.9893 0.9313 0.123 Uiso 1 1 calc R U . . .
H54C H 0.6196 0.9165 0.8696 0.123 Uiso 1 1 calc R U . . .
C55 C 0.9828(2) 0.4776(2) 0.87837(9) 0.0399(5) Uani 1 1 d . . . . .
H55A H 0.9043 0.4189 0.8623 0.048 Uiso 1 1 calc R U . . .
C56 C 1.0732(3) 0.4082(3) 0.91699(12) 0.0649(8) Uani 1 1 d . . . . .
H56A H 1.0291 0.3962 0.9464 0.097 Uiso 1 1 calc R U . . .
H56B H 1.0936 0.3243 0.8971 0.097 Uiso 1 1 calc R U . . .
H56C H 1.1541 0.4605 0.9318 0.097 Uiso 1 1 calc R U . . .
C57 C 1.0503(3) 0.4978(3) 0.83158(12) 0.0662(8) Uani 1 1 d . . . . .
H57A H 1.0793 0.4154 0.8139 0.099 Uiso 1 1 calc R U . . .
H57B H 0.9886 0.5326 0.8055 0.099 Uiso 1 1 calc R U . . .
H57C H 1.1256 0.5583 0.8456 0.099 Uiso 1 1 calc R U . . .
B3 B 1.0566(3) 0.8049(3) 0.76352(11) 0.0420(6) Uani 1 1 d . . . . .
H3 H 1.0926 0.7059 0.7515 0.050 Uiso 1 1 calc R U . . .
B4 B 1.1473(3) 0.9504(3) 0.75992(12) 0.0494(7) Uani 1 1 d . . . . .
H4 H 1.2444 0.9468 0.7465 0.059 Uiso 1 1 calc R U . . .
B5 B 1.0296(3) 1.0656(3) 0.74275(13) 0.0504(7) Uani 1 1 d . . . . .
H5 H 1.0493 1.1371 0.7181 0.061 Uiso 1 1 calc R U . . .
B6 B 0.8680(3) 0.9912(2) 0.73564(12) 0.0423(6) Uani 1 1 d . . . . .
H6 H 0.7832 1.0111 0.7057 0.051 Uiso 1 1 calc R U . . .
B7 B 0.9659(3) 0.8474(3) 0.81838(11) 0.0463(6) Uani 1 1 d . . . . .
H7 H 0.9448 0.7760 0.8429 0.056 Uiso 1 1 calc R U . . .
B8 B 1.1275(3) 0.9175(3) 0.82464(12) 0.0565(8) Uani 1 1 d . . . . .
H8 H 1.2118 0.8919 0.8533 0.068 Uiso 1 1 calc R U . . .
B9 B 1.1101(4) 1.0786(3) 0.81150(13) 0.0600(8) Uani 1 1 d . . . . .
H9 H 1.1836 1.1589 0.8320 0.072 Uiso 1 1 calc R U . . .
B10 B 0.9376(3) 1.1054(3) 0.79638(14) 0.0556(8) Uani 1 1 d . . . . .
H10 H 0.8978 1.2033 0.8067 0.067 Uiso 1 1 calc R U . . .
B11 B 0.8496(3) 0.9635(3) 0.80127(12) 0.0468(7) Uani 1 1 d . . . . .
H11 H 0.7524 0.9683 0.8146 0.056 Uiso 1 1 calc R U . . .
B12 B 0.9988(4) 1.0163(3) 0.84772(13) 0.0589(8) Uani 1 1 d . . . . .
H12 H 0.9998 1.0560 0.8916 0.071 Uiso 1 1 calc R U . . .
B33 B 0.6658(3) 0.3856(2) 0.74195(10) 0.0372(5) Uani 1 1 d . . . . .
H33 H 0.7748 0.4000 0.7515 0.045 Uiso 1 1 calc R U . . .
B34 B 0.5809(3) 0.2500(3) 0.75650(12) 0.0475(7) Uani 1 1 d . . . . .
H34 H 0.6355 0.1748 0.7749 0.057 Uiso 1 1 calc R U . . .
B35 B 0.4256(3) 0.3032(3) 0.77343(14) 0.0546(8) Uani 1 1 d . . . . .
H35 H 0.3782 0.2621 0.8027 0.066 Uiso 1 1 calc R U . . .
B36 B 0.4171(3) 0.4738(3) 0.77048(13) 0.0500(7) Uani 1 1 d . . . . .
H36 H 0.3674 0.5446 0.7980 0.060 Uiso 1 1 calc R U . . .
B37 B 0.5686(3) 0.4286(3) 0.68313(11) 0.0468(6) Uani 1 1 d . . . . .
H37 H 0.6145 0.4696 0.6534 0.056 Uiso 1 1 calc R U . . .
B38 B 0.5815(3) 0.2621(3) 0.68752(13) 0.0550(8) Uani 1 1 d . . . . .
H38 H 0.6362 0.1943 0.6608 0.066 Uiso 1 1 calc R U . . .
B39 B 0.4330(4) 0.2118(4) 0.70757(15) 0.0656(9) Uani 1 1 d . . . . .
H39 H 0.3907 0.1106 0.6937 0.079 Uiso 1 1 calc R U . . .
B40 B 0.3309(3) 0.3482(4) 0.71597(16) 0.0689(10) Uani 1 1 d . . . . .
H40 H 0.2217 0.3366 0.7077 0.083 Uiso 1 1 calc R U . . .
B41 B 0.4154(3) 0.4827(4) 0.70083(14) 0.0571(8) Uani 1 1 d . . . . .
H41 H 0.3613 0.5590 0.6830 0.069 Uiso 1 1 calc R U . . .
B42 B 0.4255(3) 0.3215(4) 0.66223(14) 0.0660(9) Uani 1 1 d . . . . .
H42 H 0.3779 0.2920 0.6189 0.079 Uiso 1 1 calc R U . . .


_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
Se1 P1 2.2224(6) . ?
Se1 P2 2.2959(6) . ?
P1 C2 1.892(2) . ?
P1 P2 2.2558(8) . ?
P2 C32 1.912(2) . ?
N1 C11 1.264(3) . ?
N1 C16 1.425(3) . ?
N2 C41 1.262(3) . ?
N2 C46 1.429(3) . ?
C1 C11 1.552(3) . ?
C1 B4 1.702(3) . ?
C1 B5 1.715(3) . ?
C1 B3 1.726(3) . ?
C1 B6 1.743(3) . ?
C1 C2 1.744(3) . ?
C2 B7 1.695(3) . ?
C2 B11 1.700(3) . ?
C2 B6 1.717(3) . ?
C2 B3 1.723(3) . ?
C11 C12 1.546(3) . ?
C12 C14 1.526(4) . ?
C12 C13 1.536(4) . ?
C12 C15 1.548(4) . ?
C16 C17 1.408(3) . ?
C16 C21 1.409(4) . ?
C17 C18 1.388(4) . ?
C17 C25 1.518(5) . ?
C18 C19 1.367(5) . ?
C19 C20 1.373(5) . ?
C20 C21 1.395(4) . ?
C21 C22 1.519(4) . ?
C22 C24 1.520(4) . ?
C22 C23 1.533(4) . ?
C25 C27 1.506(5) . ?
C25 C26 1.518(6) . ?
C31 C41 1.537(3) . ?
C31 B35 1.714(3) . ?
C31 B34 1.714(4) . ?
C31 B36 1.726(3) . ?
C31 C32 1.733(3) . ?
C31 B33 1.743(3) . ?
C32 B37 1.701(4) . ?
C32 B41 1.714(3) . ?
C32 B33 1.716(3) . ?
C32 B36 1.741(3) . ?
C41 C42 1.559(3) . ?
C42 C43 1.534(4) . ?
C42 C44 1.540(4) . ?
C42 C45 1.543(3) . ?
C46 C47 1.396(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.394(3) . ?
C47 C55 1.520(3) . ?
C48 C49 1.378(4) . ?
C49 C50 1.356(5) . ?
C50 C51 1.390(4) . ?
C51 C52 1.516(4) . ?
C52 C54 1.532(4) . ?
C52 C53 1.540(4) . ?
C55 C57 1.514(4) . ?
C55 C56 1.524(4) . ?
B3 B8 1.777(4) . ?
B3 B7 1.782(4) . ?
B3 B4 1.793(4) . ?
B4 B9 1.762(4) . ?
B4 B5 1.771(5) . ?
B4 B8 1.781(4) . ?
B5 B10 1.763(4) . ?
B5 B9 1.770(5) . ?
B5 B6 1.782(4) . ?
B6 B10 1.776(4) . ?
B6 B11 1.780(4) . ?
B7 B8 1.766(4) . ?
B7 B11 1.768(4) . ?
B7 B12 1.770(4) . ?
B8 B9 1.780(5) . ?
B8 B12 1.781(5) . ?
B9 B12 1.768(4) . ?
B9 B10 1.777(5) . ?
B10 B11 1.758(4) . ?
B10 B12 1.777(5) . ?
B11 B12 1.766(5) . ?
B33 B38 1.775(4) . ?
B33 B34 1.781(4) . ?
B33 B37 1.782(4) . ?
B34 B39 1.767(4) . ?
B34 B38 1.774(4) . ?
B34 B35 1.777(4) . ?
B35 B40 1.753(5) . ?
B35 B39 1.758(5) . ?
B35 B36 1.796(5) . ?
B36 B41 1.779(4) . ?
B36 B40 1.794(5) . ?
B37 B38 1.765(5) . ?
B37 B42 1.767(4) . ?
B37 B41 1.767(4) . ?
B38 B42 1.780(5) . ?
B38 B39 1.783(5) . ?
B39 B42 1.768(5) . ?
B39 B40 1.772(6) . ?
B40 B41 1.775(5) . ?
B40 B42 1.776(5) . ?
B41 B42 1.777(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
P1 Se1 P2 59.88(2) . . ?
C2 P1 Se1 104.77(7) . . ?
C2 P1 P2 102.58(7) . . ?
Se1 P1 P2 61.68(2) . . ?
C32 P2 P1 98.67(7) . . ?
C32 P2 Se1 99.35(7) . . ?
P1 P2 Se1 58.44(2) . . ?
C11 N1 C16 132.63(19) . . ?
C41 N2 C46 131.46(18) . . ?
C11 C1 B4 126.82(19) . . ?
C11 C1 B5 126.25(18) . . ?
B4 C1 B5 62.44(17) . . ?
C11 C1 B3 116.16(18) . . ?
B4 C1 B3 63.08(16) . . ?
B5 C1 B3 113.33(19) . . ?
C11 C1 B6 115.42(18) . . ?
B4 C1 B6 112.82(19) . . ?
B5 C1 B6 62.02(15) . . ?
B3 C1 B6 110.73(17) . . ?
C11 C1 C2 113.99(16) . . ?
B4 C1 C2 109.06(17) . . ?
B5 C1 C2 108.11(17) . . ?
B3 C1 C2 59.54(13) . . ?
B6 C1 C2 59.00(13) . . ?
B7 C2 B11 62.79(17) . . ?
B7 C2 B6 114.13(19) . . ?
B11 C2 B6 62.79(15) . . ?
B7 C2 B3 62.85(16) . . ?
B11 C2 B3 114.00(19) . . ?
B6 C2 B3 112.16(18) . . ?
B7 C2 C1 109.98(17) . . ?
B11 C2 C1 110.27(16) . . ?
B6 C2 C1 60.48(13) . . ?
B3 C2 C1 59.73(13) . . ?
B7 C2 P1 118.29(15) . . ?
B11 C2 P1 123.60(16) . . ?
B6 C2 P1 121.46(16) . . ?
B3 C2 P1 113.52(15) . . ?
C1 C2 P1 118.99(14) . . ?
N1 C11 C12 128.9(2) . . ?
N1 C11 C1 110.89(18) . . ?
C12 C11 C1 120.15(18) . . ?
C14 C12 C13 107.1(2) . . ?
C14 C12 C11 112.1(2) . . ?
C13 C12 C11 111.79(19) . . ?
C14 C12 C15 110.8(3) . . ?
C13 C12 C15 106.7(2) . . ?
C11 C12 C15 108.2(2) . . ?
C17 C16 C21 122.1(2) . . ?
C17 C16 N1 117.4(2) . . ?
C21 C16 N1 119.7(2) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C25 120.1(3) . . ?
C16 C17 C25 122.4(2) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 C20 120.4(3) . . ?
C19 C20 C21 121.7(3) . . ?
C20 C21 C16 116.8(2) . . ?
C20 C21 C22 118.9(2) . . ?
C16 C21 C22 124.2(2) . . ?
C21 C22 C24 113.3(2) . . ?
C21 C22 C23 111.7(2) . . ?
C24 C22 C23 108.7(2) . . ?
C27 C25 C17 113.2(3) . . ?
C27 C25 C26 107.6(3) . . ?
C17 C25 C26 112.4(4) . . ?
C41 C31 B35 125.68(19) . . ?
C41 C31 B34 124.16(19) . . ?
B35 C31 B34 62.45(17) . . ?
C41 C31 B36 116.94(19) . . ?
B35 C31 B36 62.92(17) . . ?
B34 C31 B36 113.80(19) . . ?
C41 C31 C32 115.34(17) . . ?
B35 C31 C32 109.62(18) . . ?
B34 C31 C32 108.75(18) . . ?
B36 C31 C32 60.44(14) . . ?
C41 C31 B33 115.74(17) . . ?
B35 C31 B33 112.66(19) . . ?
B34 C31 B33 62.00(15) . . ?
B36 C31 B33 111.48(18) . . ?
C32 C31 B33 59.15(13) . . ?
B37 C32 B41 62.31(17) . . ?
B37 C32 B33 62.86(15) . . ?
B41 C32 B33 113.5(2) . . ?
B37 C32 C31 110.05(18) . . ?
B41 C32 C31 108.83(18) . . ?
B33 C32 C31 60.71(13) . . ?
B37 C32 B36 113.0(2) . . ?
B41 C32 B36 61.95(17) . . ?
B33 C32 B36 112.08(18) . . ?
C31 C32 B36 59.58(14) . . ?
B37 C32 P2 123.24(16) . . ?
B41 C32 P2 121.34(18) . . ?
B33 C32 P2 118.87(15) . . ?
C31 C32 P2 118.41(14) . . ?
B36 C32 P2 115.90(17) . . ?
N2 C41 C31 112.03(18) . . ?
N2 C41 C42 128.6(2) . . ?
C31 C41 C42 119.33(18) . . ?
C43 C42 C44 108.0(2) . . ?
C43 C42 C45 105.2(2) . . ?
C44 C42 C45 110.4(2) . . ?
C43 C42 C41 111.84(19) . . ?
C44 C42 C41 108.5(2) . . ?
C45 C42 C41 112.79(19) . . ?
C47 C46 C51 121.9(2) . . ?
C47 C46 N2 117.94(18) . . ?
C51 C46 N2 119.6(2) . . ?
C48 C47 C46 117.7(2) . . ?
C48 C47 C55 119.8(2) . . ?
C46 C47 C55 122.54(19) . . ?
C49 C48 C47 121.2(3) . . ?
C50 C49 C48 119.9(3) . . ?
C49 C50 C51 122.6(3) . . ?
C50 C51 C46 116.6(3) . . ?
C50 C51 C52 120.0(2) . . ?
C46 C51 C52 123.3(2) . . ?
C51 C52 C54 112.4(3) . . ?
C51 C52 C53 111.6(3) . . ?
C54 C52 C53 107.8(2) . . ?
C57 C55 C47 112.5(2) . . ?
C57 C55 C56 110.5(2) . . ?
C47 C55 C56 112.3(2) . . ?
C2 B3 C1 60.73(13) . . ?
C2 B3 B8 104.5(2) . . ?
C1 B3 B8 105.3(2) . . ?
C2 B3 B7 57.81(15) . . ?
C1 B3 B7 106.77(19) . . ?
B8 B3 B7 59.49(17) . . ?
C2 B3 B4 105.88(19) . . ?
C1 B3 B4 57.80(15) . . ?
B8 B3 B4 59.83(17) . . ?
B7 B3 B4 107.3(2) . . ?
C1 B4 B9 106.3(2) . . ?
C1 B4 B5 59.14(15) . . ?
B9 B4 B5 60.12(19) . . ?
C1 B4 B8 106.2(2) . . ?
B9 B4 B8 60.32(19) . . ?
B5 B4 B8 108.2(2) . . ?
C1 B4 B3 59.13(14) . . ?
B9 B4 B3 107.7(2) . . ?
B5 B4 B3 107.5(2) . . ?
B8 B4 B3 59.64(16) . . ?
C1 B5 B10 106.61(19) . . ?
C1 B5 B9 105.4(2) . . ?
B10 B5 B9 60.39(19) . . ?
C1 B5 B4 58.42(15) . . ?
B10 B5 B4 108.2(2) . . ?
B9 B5 B4 59.69(19) . . ?
C1 B5 B6 59.76(14) . . ?
B10 B5 B6 60.12(17) . . ?
B9 B5 B6 108.1(2) . . ?
B4 B5 B6 107.8(2) . . ?
C2 B6 C1 60.52(13) . . ?
C2 B6 B10 104.5(2) . . ?
C1 B6 B10 104.9(2) . . ?
C2 B6 B11 58.14(14) . . ?
C1 B6 B11 106.65(19) . . ?
B10 B6 B11 59.25(16) . . ?
C2 B6 B5 106.3(2) . . ?
C1 B6 B5 58.22(15) . . ?
B10 B6 B5 59.42(17) . . ?
B11 B6 B5 107.2(2) . . ?
C2 B7 B8 106.24(19) . . ?
C2 B7 B11 58.74(15) . . ?
B8 B7 B11 108.3(2) . . ?
C2 B7 B12 105.7(2) . . ?
B8 B7 B12 60.51(19) . . ?
B11 B7 B12 59.89(18) . . ?
C2 B7 B3 59.35(14) . . ?
B8 B7 B3 60.12(16) . . ?
B11 B7 B3 107.90(19) . . ?
B12 B7 B3 108.4(2) . . ?
B7 B8 B3 60.39(16) . . ?
B7 B8 B9 107.5(2) . . ?
B3 B8 B9 107.7(2) . . ?
B7 B8 B4 108.5(2) . . ?
B3 B8 B4 60.53(16) . . ?
B9 B8 B4 59.32(18) . . ?
B7 B8 B12 59.86(18) . . ?
B3 B8 B12 108.1(2) . . ?
B9 B8 B12 59.55(19) . . ?
B4 B8 B12 107.4(2) . . ?
B4 B9 B12 108.9(2) . . ?
B4 B9 B5 60.19(17) . . ?
B12 B9 B5 108.3(2) . . ?
B4 B9 B10 108.0(2) . . ?
B12 B9 B10 60.2(2) . . ?
B5 B9 B10 59.62(19) . . ?
B4 B9 B8 60.36(18) . . ?
B12 B9 B8 60.3(2) . . ?
B5 B9 B8 108.3(2) . . ?
B10 B9 B8 108.0(2) . . ?
B11 B10 B5 109.0(2) . . ?
B11 B10 B6 60.49(16) . . ?
B5 B10 B6 60.46(16) . . ?
B11 B10 B9 107.8(2) . . ?
B5 B10 B9 60.00(18) . . ?
B6 B10 B9 108.0(2) . . ?
B11 B10 B12 59.95(18) . . ?
B5 B10 B12 108.2(2) . . ?
B6 B10 B12 108.3(2) . . ?
B9 B10 B12 59.68(19) . . ?
C2 B11 B10 106.00(19) . . ?
C2 B11 B12 105.7(2) . . ?
B10 B11 B12 60.58(19) . . ?
C2 B11 B7 58.47(15) . . ?
B10 B11 B7 108.4(2) . . ?
B12 B11 B7 60.10(18) . . ?
C2 B11 B6 59.07(14) . . ?
B10 B11 B6 60.26(17) . . ?
B12 B11 B6 108.6(2) . . ?
B7 B11 B6 107.61(19) . . ?
B11 B12 B9 107.8(2) . . ?
B11 B12 B7 60.01(17) . . ?
B9 B12 B7 107.8(2) . . ?
B11 B12 B10 59.47(18) . . ?
B9 B12 B10 60.1(2) . . ?
B7 B12 B10 107.4(2) . . ?
B11 B12 B8 107.7(2) . . ?
B9 B12 B8 60.2(2) . . ?
B7 B12 B8 59.63(18) . . ?
B10 B12 B8 107.9(2) . . ?
C32 B33 C31 60.15(13) . . ?
C32 B33 B38 105.3(2) . . ?
C31 B33 B38 105.19(18) . . ?
C32 B33 B34 106.53(19) . . ?
C31 B33 B34 58.21(14) . . ?
B38 B33 B34 59.86(16) . . ?
C32 B33 B37 58.15(15) . . ?
C31 B33 B37 105.94(18) . . ?
B38 B33 B37 59.50(17) . . ?
B34 B33 B37 107.24(19) . . ?
C31 B34 B39 105.6(2) . . ?
C31 B34 B38 106.5(2) . . ?
B39 B34 B38 60.47(18) . . ?
C31 B34 B35 58.77(15) . . ?
B39 B34 B35 59.45(19) . . ?
B38 B34 B35 107.9(2) . . ?
C31 B34 B33 59.80(14) . . ?
B39 B34 B33 108.1(2) . . ?
B38 B34 B33 59.91(15) . . ?
B35 B34 B33 107.9(2) . . ?
C31 B35 B40 106.6(2) . . ?
C31 B35 B39 106.1(2) . . ?
B40 B35 B39 60.6(2) . . ?
C31 B35 B34 58.78(15) . . ?
B40 B35 B34 108.5(2) . . ?
B39 B35 B34 60.00(18) . . ?
C31 B35 B36 58.87(15) . . ?
B40 B35 B36 60.73(19) . . ?
B39 B35 B36 108.8(2) . . ?
B34 B35 B36 107.55(19) . . ?
C31 B36 C32 59.98(13) . . ?
C31 B36 B41 106.2(2) . . ?
C32 B36 B41 58.28(15) . . ?
C31 B36 B40 104.2(2) . . ?
C32 B36 B40 104.5(2) . . ?
B41 B36 B40 59.59(19) . . ?
C31 B36 B35 58.20(15) . . ?
C32 B36 B35 105.6(2) . . ?
B41 B36 B35 106.4(2) . . ?
B40 B36 B35 58.47(19) . . ?
C32 B37 B38 106.4(2) . . ?
C32 B37 B42 106.6(2) . . ?
B38 B37 B42 60.53(19) . . ?
C32 B37 B41 59.22(16) . . ?
B38 B37 B41 108.8(2) . . ?
B42 B37 B41 60.4(2) . . ?
C32 B37 B33 58.98(14) . . ?
B38 B37 B33 60.06(16) . . ?
B42 B37 B33 108.3(2) . . ?
B41 B37 B33 107.9(2) . . ?
B37 B38 B34 108.3(2) . . ?
B37 B38 B33 60.44(15) . . ?
B34 B38 B33 60.23(15) . . ?
B37 B38 B42 59.79(18) . . ?
B34 B38 B42 107.5(2) . . ?
B33 B38 B42 108.0(2) . . ?
B37 B38 B39 107.4(3) . . ?
B34 B38 B39 59.58(18) . . ?
B33 B38 B39 107.7(2) . . ?
B42 B38 B39 59.5(2) . . ?
B35 B39 B34 60.54(18) . . ?
B35 B39 B42 108.2(3) . . ?
B34 B39 B42 108.3(2) . . ?
B35 B39 B40 59.6(2) . . ?
B34 B39 B40 108.1(2) . . ?
B42 B39 B40 60.2(2) . . ?
B35 B39 B38 108.4(2) . . ?
B34 B39 B38 59.94(17) . . ?
B42 B39 B38 60.16(19) . . ?
B40 B39 B38 108.2(2) . . ?
B35 B40 B39 59.8(2) . . ?
B35 B40 B41 108.4(2) . . ?
B39 B40 B41 107.8(2) . . ?
B35 B40 B42 108.0(3) . . ?
B39 B40 B42 59.8(2) . . ?
B41 B40 B42 60.1(2) . . ?
B35 B40 B36 60.80(18) . . ?
B39 B40 B36 108.2(2) . . ?
B41 B40 B36 59.76(18) . . ?
B42 B40 B36 108.0(2) . . ?
C32 B41 B37 58.46(15) . . ?
C32 B41 B40 106.5(2) . . ?
B37 B41 B40 107.9(3) . . ?
C32 B41 B42 105.5(2) . . ?
B37 B41 B42 59.80(18) . . ?
B40 B41 B42 60.0(2) . . ?
C32 B41 B36 59.77(15) . . ?
B37 B41 B36 108.2(2) . . ?
B40 B41 B36 60.65(19) . . ?
B42 B41 B36 108.6(2) . . ?
B37 B42 B39 108.0(2) . . ?
B37 B42 B40 107.8(2) . . ?
B39 B42 B40 60.0(2) . . ?
B37 B42 B41 59.80(18) . . ?
B39 B42 B41 107.9(2) . . ?
B40 B42 B41 60.0(2) . . ?
B37 B42 B38 59.68(17) . . ?
B39 B42 B38 60.4(2) . . ?
B40 B42 B38 108.1(2) . . ?
B41 B42 B38 107.6(2) . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1460831'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H56 B10 N3 P Si2'
_chemical_formula_weight         617.99

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6830(10)
_cell_length_b                   13.2620(7)
_cell_length_c                   31.5134(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7808.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    972
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150252
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7065
_reflns_number_gt                4394
_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 KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0706P)²+8.2722P] 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         7065
_refine_ls_number_parameters     396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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_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
P1 P 0.53002(5) 0.75528(6) 0.12312(2) 0.0413(2) Uani 1 1 d . . . . .
Si1 Si 0.29769(6) 0.70547(10) 0.13232(3) 0.0673(3) Uani 1 1 d . . . . .
Si2 Si 0.46776(6) 0.56795(7) 0.08037(3) 0.0542(3) Uani 1 1 d . . . . .
N1 N 0.60349(13) 0.93663(18) 0.12536(7) 0.0387(6) Uani 1 1 d . . . . .
N3 N 0.39998(15) 0.8164(2) 0.09986(8) 0.0530(7) Uani 1 1 d . . . . .
C1 C 0.59853(17) 0.8880(2) 0.19644(9) 0.0417(7) Uani 1 1 d . . . . .
C2 C 0.53697(17) 0.7979(2) 0.18076(9) 0.0399(7) Uani 1 1 d . . . . .
C11 C 0.63801(16) 0.9432(2) 0.15972(9) 0.0408(7) Uani 1 1 d . . . . .
C12 C 0.71123(18) 0.9944(3) 0.16833(10) 0.0579(9) Uani 1 1 d . . . . .
C13 C 0.7355(2) 1.0602(3) 0.13067(12) 0.0770(13) Uani 1 1 d . . . . .
H13A H 0.7373 1.0198 0.1054 0.116 Uiso 1 1 calc R U . . .
H13B H 0.7021 1.1144 0.1267 0.116 Uiso 1 1 calc R U . . .
H13C H 0.7821 1.0873 0.1364 0.116 Uiso 1 1 calc R U . . .
C14 C 0.7099(2) 1.0652(3) 0.20711(12) 0.0827(14) Uani 1 1 d . . . . .
H14A H 0.6950 1.0281 0.2317 0.124 Uiso 1 1 calc R U . . .
H14B H 0.7569 1.0923 0.2117 0.124 Uiso 1 1 calc R U . . .
H14C H 0.6769 1.1193 0.2020 0.124 Uiso 1 1 calc R U . . .
C15 C 0.7677(2) 0.9104(4) 0.17397(14) 0.0882(14) Uani 1 1 d . . . . .
H15A H 0.7676 0.8674 0.1495 0.132 Uiso 1 1 calc R U . . .
H15B H 0.8142 0.9402 0.1772 0.132 Uiso 1 1 calc R U . . .
H15C H 0.7565 0.8714 0.1988 0.132 Uiso 1 1 calc R U . . .
C16 C 0.61515(16) 0.9819(2) 0.08464(9) 0.0432(7) Uani 1 1 d . . . . .
C17 C 0.5791(2) 1.0727(3) 0.07643(11) 0.0564(9) Uani 1 1 d . . . . .
C18 C 0.5840(3) 1.1111(3) 0.03555(13) 0.0809(13) Uani 1 1 d . . . . .
H18A H 0.5614 1.1718 0.0293 0.097 Uiso 1 1 calc R U . . .
C19 C 0.6209(3) 1.0625(4) 0.00416(13) 0.0919(15) Uani 1 1 d . . . . .
H19A H 0.6233 1.0902 -0.0229 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6543(2) 0.9730(3) 0.01272(11) 0.0733(12) Uani 1 1 d . . . . .
H20A H 0.6791 0.9404 -0.0089 0.088 Uiso 1 1 calc R U . . .
C21 C 0.65217(19) 0.9297(3) 0.05285(10) 0.0519(9) Uani 1 1 d . . . . .
C22 C 0.5371(2) 1.1310(3) 0.11001(13) 0.0697(11) Uani 1 1 d . . . . .
H22A H 0.5437 1.0959 0.1371 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4574(3) 1.1335(4) 0.1009(2) 0.127(2) Uani 1 1 d . . . . .
H23A H 0.4400 1.0660 0.0972 0.190 Uiso 1 1 calc R U . . .
H23B H 0.4329 1.1647 0.1243 0.190 Uiso 1 1 calc R U . . .
H23C H 0.4488 1.1716 0.0755 0.190 Uiso 1 1 calc R U . . .
C24 C 0.5637(3) 1.2376(3) 0.11573(16) 0.1016(16) Uani 1 1 d . . . . .
H24A H 0.6141 1.2367 0.1215 0.152 Uiso 1 1 calc R U . . .
H24B H 0.5549 1.2754 0.0903 0.152 Uiso 1 1 calc R U . . .
H24C H 0.5389 1.2685 0.1390 0.152 Uiso 1 1 calc R U . . .
C25 C 0.6901(2) 0.8298(3) 0.05978(11) 0.0626(10) Uani 1 1 d . . . . .
H25A H 0.6840 0.8108 0.0896 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7708(2) 0.8372(4) 0.05074(14) 0.0952(15) Uani 1 1 d . . . . .
H26A H 0.7927 0.7727 0.0555 0.143 Uiso 1 1 calc R U . . .
H26B H 0.7781 0.8572 0.0218 0.143 Uiso 1 1 calc R U . . .
H26C H 0.7919 0.8863 0.0693 0.143 Uiso 1 1 calc R U . . .
C27 C 0.6584(3) 0.7461(3) 0.03249(14) 0.0919(15) Uani 1 1 d . . . . .
H27A H 0.6837 0.6844 0.0377 0.138 Uiso 1 1 calc R U . . .
H27B H 0.6088 0.7374 0.0395 0.138 Uiso 1 1 calc R U . . .
H27C H 0.6628 0.7639 0.0031 0.138 Uiso 1 1 calc R U . . .
C28 C 0.38751(15) 0.7246(2) 0.11696(8) 0.0319(6) Uani 1 1 d . . . . .
C29 C 0.2447(3) 0.6742(6) 0.08444(16) 0.147(3) Uani 1 1 d . . . . .
H29A H 0.1956 0.6636 0.0923 0.221 Uiso 1 1 calc R U . . .
H29B H 0.2476 0.7288 0.0645 0.221 Uiso 1 1 calc R U . . .
H29C H 0.2634 0.6139 0.0717 0.221 Uiso 1 1 calc R U . . .
C30 C 0.2969(3) 0.6043(4) 0.17229(15) 0.0982(16) Uani 1 1 d . . . . .
H30A H 0.2486 0.5921 0.1813 0.147 Uiso 1 1 calc R U . . .
H30B H 0.3164 0.5438 0.1602 0.147 Uiso 1 1 calc R U . . .
H30C H 0.3254 0.6242 0.1962 0.147 Uiso 1 1 calc R U . . .
C31 C 0.2633(3) 0.8228(4) 0.15560(18) 0.121(2) Uani 1 1 d . . . . .
H31A H 0.2144 0.8133 0.1641 0.182 Uiso 1 1 calc R U . . .
H31B H 0.2916 0.8405 0.1799 0.182 Uiso 1 1 calc R U . . .
H31C H 0.2659 0.8759 0.1350 0.182 Uiso 1 1 calc R U . . .
C32 C 0.45306(18) 0.6660(2) 0.12411(10) 0.0453(8) Uani 1 1 d . . . . .
C33 C 0.5575(2) 0.5118(3) 0.08847(15) 0.0811(13) Uani 1 1 d . . . . .
H33A H 0.5932 0.5636 0.0864 0.122 Uiso 1 1 calc R U . . .
H33B H 0.5596 0.4813 0.1161 0.122 Uiso 1 1 calc R U . . .
H33C H 0.5660 0.4616 0.0671 0.122 Uiso 1 1 calc R U . . .
C34 C 0.4581(3) 0.6310(3) 0.02778(11) 0.0784(12) Uani 1 1 d . . . . .
H34A H 0.4108 0.6587 0.0253 0.118 Uiso 1 1 calc R U . . .
H34B H 0.4928 0.6842 0.0254 0.118 Uiso 1 1 calc R U . . .
H34C H 0.4659 0.5826 0.0056 0.118 Uiso 1 1 calc R U . . .
C35 C 0.4003(3) 0.4658(3) 0.08457(15) 0.0903(14) Uani 1 1 d . . . . .
H35A H 0.3533 0.4934 0.0805 0.136 Uiso 1 1 calc R U . . .
H35B H 0.4095 0.4157 0.0633 0.136 Uiso 1 1 calc R U . . .
H35C H 0.4031 0.4354 0.1122 0.136 Uiso 1 1 calc R U . . .
N2 N 0.4669(2) 0.8419(3) 0.09957(10) 0.0732(10) Uani 1 1 d D . . . .
B3 B 0.6173(2) 0.7628(3) 0.20470(12) 0.0566(11) Uani 1 1 d . . . . .
H3 H 0.6606 0.7231 0.1880 0.068 Uiso 1 1 calc R U . . .
B4 B 0.6341(3) 0.8554(3) 0.24468(12) 0.0625(12) Uani 1 1 d . . . . .
H4 H 0.6887 0.8751 0.2549 0.075 Uiso 1 1 calc R U . . .
B5 B 0.5662(2) 0.9481(3) 0.24043(12) 0.0575(11) Uani 1 1 d . . . . .
H5 H 0.5763 1.0281 0.2475 0.069 Uiso 1 1 calc R U . . .
B6 B 0.5066(2) 0.9113(3) 0.19886(12) 0.0479(9) Uani 1 1 d . . . . .
H6 H 0.4791 0.9666 0.1786 0.057 Uiso 1 1 calc R U . . .
B7 B 0.5348(3) 0.7034(3) 0.21743(12) 0.0624(12) Uani 1 1 d . . . . .
H7 H 0.5248 0.6238 0.2095 0.075 Uiso 1 1 calc R U . . .
B8 B 0.5946(3) 0.7392(4) 0.25843(13) 0.0801(16) Uani 1 1 d . . . . .
H8 H 0.6235 0.6828 0.2774 0.096 Uiso 1 1 calc R U . . .
B9 B 0.5628(3) 0.8532(4) 0.28048(13) 0.0789(16) Uani 1 1 d . . . . .
H9 H 0.5705 0.8715 0.3142 0.095 Uiso 1 1 calc R U . . .
B10 B 0.4834(3) 0.8886(4) 0.25285(13) 0.0701(14) Uani 1 1 d . . . . .
H10 H 0.4396 0.9299 0.2684 0.084 Uiso 1 1 calc R U . . .
B11 B 0.4667(2) 0.7953(3) 0.21420(12) 0.0563(11) Uani 1 1 d . . . . .
H11 H 0.4119 0.7757 0.2045 0.068 Uiso 1 1 calc R U . . .
B12 B 0.5018(3) 0.7590(4) 0.26430(13) 0.0778(15) Uani 1 1 d . . . . .
H12 H 0.4700 0.7158 0.2874 0.093 Uiso 1 1 calc R U . . .
H32A H 0.4539(14) 0.635(2) 0.1482(9) 0.030(8) Uiso 1 1 d . . . . .
H3A H 0.482(2) 0.8996(18) 0.0874(12) 0.085(14) Uiso 1 1 d 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
P1 N2 1.806(4) . ?
P1 C32 1.863(3) . ?
P1 C2 1.907(3) . ?
Si1 C28 1.765(3) . ?
Si1 C31 1.836(5) . ?
Si1 C30 1.841(5) . ?
Si1 C29 1.852(5) . ?
Si2 C33 1.851(4) . ?
Si2 C35 1.856(4) . ?
Si2 C34 1.865(4) . ?
Si2 C32 1.915(3) . ?
N1 C11 1.263(4) . ?
N1 C16 1.434(4) . ?
N3 N2 1.295(4) . ?
N3 C28 1.352(4) . ?
C1 C11 1.555(4) . ?
C1 B5 1.709(5) . ?
C1 B4 1.715(5) . ?
C1 B3 1.717(5) . ?
C1 C2 1.731(4) . ?
C1 B6 1.746(5) . ?
C2 B11 1.683(5) . ?
C2 B7 1.705(5) . ?
C2 B6 1.705(5) . ?
C2 B3 1.743(5) . ?
C11 C12 1.551(4) . ?
C12 C14 1.541(5) . ?
C12 C13 1.541(5) . ?
C12 C15 1.545(6) . ?
C16 C21 1.401(4) . ?
C16 C17 1.404(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.527(5) . ?
C18 C19 1.367(6) . ?
C19 C20 1.368(6) . ?
C20 C21 1.390(5) . ?
C21 C25 1.518(5) . ?
C22 C24 1.510(6) . ?
C22 C23 1.517(6) . ?
C25 C27 1.524(5) . ?
C25 C26 1.538(5) . ?
C28 C32 1.467(4) . ?
B3 B8 1.773(6) . ?
B3 B7 1.778(6) . ?
B3 B4 1.787(6) . ?
B4 B9 1.746(7) . ?
B4 B8 1.763(6) . ?
B4 B5 1.772(7) . ?
B5 B10 1.781(6) . ?
B5 B9 1.784(6) . ?
B5 B6 1.787(5) . ?
B6 B11 1.777(5) . ?
B6 B10 1.781(5) . ?
B7 B12 1.762(6) . ?
B7 B11 1.764(7) . ?
B7 B8 1.773(6) . ?
B8 B12 1.764(8) . ?
B8 B9 1.766(8) . ?
B9 B12 1.767(6) . ?
B9 B10 1.783(8) . ?
B10 B11 1.764(6) . ?
B10 B12 1.789(7) . ?
B11 B12 1.775(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
N2 P1 C32 84.68(17) . . ?
N2 P1 C2 104.32(15) . . ?
C32 P1 C2 103.00(14) . . ?
C28 Si1 C31 108.7(2) . . ?
C28 Si1 C30 107.43(19) . . ?
C31 Si1 C30 110.0(2) . . ?
C28 Si1 C29 108.5(2) . . ?
C31 Si1 C29 109.2(3) . . ?
C30 Si1 C29 113.0(3) . . ?
C33 Si2 C35 108.2(2) . . ?
C33 Si2 C34 113.0(2) . . ?
C35 Si2 C34 109.0(2) . . ?
C33 Si2 C32 107.67(17) . . ?
C35 Si2 C32 110.30(18) . . ?
C34 Si2 C32 108.75(17) . . ?
C11 N1 C16 131.4(3) . . ?
N2 N3 C28 113.9(3) . . ?
C11 C1 B5 123.5(3) . . ?
C11 C1 B4 126.5(3) . . ?
B5 C1 B4 62.3(2) . . ?
C11 C1 B3 118.1(3) . . ?
B5 C1 B3 113.6(3) . . ?
B4 C1 B3 62.8(2) . . ?
C11 C1 C2 115.3(2) . . ?
B5 C1 C2 108.6(2) . . ?
B4 C1 C2 109.7(2) . . ?
B3 C1 C2 60.8(2) . . ?
C11 C1 B6 114.6(2) . . ?
B5 C1 B6 62.3(2) . . ?
B4 C1 B6 112.8(3) . . ?
B3 C1 B6 111.4(3) . . ?
C2 C1 B6 58.75(19) . . ?
B11 C2 B7 62.7(2) . . ?
B11 C2 B6 63.2(2) . . ?
B7 C2 B6 114.4(3) . . ?
B11 C2 C1 110.7(2) . . ?
B7 C2 C1 109.3(2) . . ?
B6 C2 C1 61.07(19) . . ?
B11 C2 B3 113.3(3) . . ?
B7 C2 B3 62.1(2) . . ?
B6 C2 B3 112.1(3) . . ?
C1 C2 B3 59.2(2) . . ?
B11 C2 P1 122.5(2) . . ?
B7 C2 P1 115.2(2) . . ?
B6 C2 P1 123.9(2) . . ?
C1 C2 P1 121.45(19) . . ?
B3 C2 P1 113.1(2) . . ?
N1 C11 C12 129.1(3) . . ?
N1 C11 C1 111.3(3) . . ?
C12 C11 C1 119.6(3) . . ?
C14 C12 C13 105.7(3) . . ?
C14 C12 C15 111.1(3) . . ?
C13 C12 C15 107.2(3) . . ?
C14 C12 C11 113.0(3) . . ?
C13 C12 C11 111.9(3) . . ?
C15 C12 C11 107.9(3) . . ?
C21 C16 C17 122.0(3) . . ?
C21 C16 N1 120.5(3) . . ?
C17 C16 N1 116.8(3) . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C22 119.4(3) . . ?
C16 C17 C22 123.6(3) . . ?
C19 C18 C17 122.1(4) . . ?
C18 C19 C20 119.8(4) . . ?
C19 C20 C21 121.7(4) . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C25 118.6(3) . . ?
C16 C21 C25 124.0(3) . . ?
C24 C22 C23 108.9(4) . . ?
C24 C22 C17 112.8(3) . . ?
C23 C22 C17 112.6(4) . . ?
C21 C25 C27 111.9(3) . . ?
C21 C25 C26 112.0(4) . . ?
C27 C25 C26 108.8(3) . . ?
N3 C28 C32 113.2(3) . . ?
N3 C28 Si1 113.7(2) . . ?
C32 C28 Si1 132.5(2) . . ?
C28 C32 P1 107.8(2) . . ?
C28 C32 Si2 111.6(2) . . ?
P1 C32 Si2 107.99(17) . . ?
N3 N2 P1 117.4(3) . . ?
C1 B3 C2 60.01(19) . . ?
C1 B3 B8 105.5(3) . . ?
C2 B3 B8 104.7(3) . . ?
C1 B3 B7 106.6(3) . . ?
C2 B3 B7 57.9(2) . . ?
B8 B3 B7 59.9(3) . . ?
C1 B3 B4 58.6(2) . . ?
C2 B3 B4 105.8(3) . . ?
B8 B3 B4 59.3(2) . . ?
B7 B3 B4 107.3(3) . . ?
C1 B4 B9 106.3(3) . . ?
C1 B4 B8 106.0(3) . . ?
B9 B4 B8 60.5(3) . . ?
C1 B4 B5 58.7(2) . . ?
B9 B4 B5 60.9(3) . . ?
B8 B4 B5 109.0(3) . . ?
C1 B4 B3 58.7(2) . . ?
B9 B4 B3 108.1(3) . . ?
B8 B4 B3 59.9(2) . . ?
B5 B4 B3 107.3(3) . . ?
C1 B5 B4 59.0(2) . . ?
C1 B5 B10 106.2(3) . . ?
B4 B5 B10 107.3(3) . . ?
C1 B5 B9 104.9(3) . . ?
B4 B5 B9 58.8(3) . . ?
B10 B5 B9 60.0(3) . . ?
C1 B5 B6 59.9(2) . . ?
B4 B5 B6 108.2(3) . . ?
B10 B5 B6 59.9(2) . . ?
B9 B5 B6 107.7(3) . . ?
C2 B6 C1 60.18(19) . . ?
C2 B6 B11 57.8(2) . . ?
C1 B6 B11 105.8(3) . . ?
C2 B6 B10 104.6(3) . . ?
C1 B6 B10 104.6(3) . . ?
B11 B6 B10 59.4(2) . . ?
C2 B6 B5 106.2(3) . . ?
C1 B6 B5 57.9(2) . . ?
B11 B6 B5 107.4(3) . . ?
B10 B6 B5 59.9(2) . . ?
C2 B7 B12 105.6(3) . . ?
C2 B7 B11 58.0(2) . . ?
B12 B7 B11 60.5(3) . . ?
C2 B7 B8 106.4(3) . . ?
B12 B7 B8 59.9(3) . . ?
B11 B7 B8 108.1(3) . . ?
C2 B7 B3 60.0(2) . . ?
B12 B7 B3 107.9(3) . . ?
B11 B7 B3 107.8(3) . . ?
B8 B7 B3 59.9(2) . . ?
B4 B8 B12 107.9(4) . . ?
B4 B8 B9 59.3(3) . . ?
B12 B8 B9 60.0(3) . . ?
B4 B8 B7 108.6(3) . . ?
B12 B8 B7 59.8(3) . . ?
B9 B8 B7 107.7(4) . . ?
B4 B8 B3 60.7(2) . . ?
B12 B8 B3 108.0(3) . . ?
B9 B8 B3 107.8(3) . . ?
B7 B8 B3 60.2(2) . . ?
B4 B9 B8 60.2(3) . . ?
B4 B9 B12 108.5(3) . . ?
B8 B9 B12 59.9(3) . . ?
B4 B9 B10 108.3(3) . . ?
B8 B9 B10 108.2(3) . . ?
B12 B9 B10 60.5(3) . . ?
B4 B9 B5 60.2(2) . . ?
B8 B9 B5 108.3(3) . . ?
B12 B9 B5 108.5(3) . . ?
B10 B9 B5 59.9(3) . . ?
B11 B10 B5 108.2(3) . . ?
B11 B10 B6 60.2(2) . . ?
B5 B10 B6 60.2(2) . . ?
B11 B10 B9 107.4(4) . . ?
B5 B10 B9 60.1(3) . . ?
B6 B10 B9 108.0(3) . . ?
B11 B10 B12 60.0(2) . . ?
B5 B10 B12 107.7(4) . . ?
B6 B10 B12 108.0(3) . . ?
B9 B10 B12 59.3(3) . . ?
C2 B11 B7 59.2(2) . . ?
C2 B11 B10 106.3(3) . . ?
B7 B11 B10 108.5(3) . . ?
C2 B11 B12 105.9(3) . . ?
B7 B11 B12 59.7(3) . . ?
B10 B11 B12 60.7(3) . . ?
C2 B11 B6 58.97(19) . . ?
B7 B11 B6 108.1(3) . . ?
B10 B11 B6 60.4(2) . . ?
B12 B11 B6 108.8(3) . . ?
B7 B12 B8 60.4(3) . . ?
B7 B12 B9 108.2(3) . . ?
B8 B12 B9 60.0(3) . . ?
B7 B12 B11 59.8(2) . . ?
B8 B12 B11 108.0(3) . . ?
B9 B12 B11 107.7(3) . . ?
B7 B12 B10 107.5(3) . . ?
B8 B12 B10 108.1(3) . . ?
B9 B12 B10 60.2(3) . . ?
B11 B12 B10 59.3(2) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.048

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1460832'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H37 B10 Cl N P'
_chemical_formula_weight         454.01

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.4405(3)
_cell_length_b                   13.6893(3)
_cell_length_c                   10.8979(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2601.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    189
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24988
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2447
_reflns_number_gt                1938
_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 KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.0547P)²+1.6474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2447
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_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
Cl1 Cl 0.21949(4) 0.2500 0.43826(8) 0.0705(3) Uani 1 2 d S T P . .
P1 P 0.30548(4) 0.2500 0.58328(7) 0.0604(3) Uani 1 2 d S T P . .
N1 N 0.39486(11) 0.2500 0.72188(18) 0.0315(5) Uani 1 2 d S T P . .
C1 C 0.47567(15) 0.2500 0.5531(2) 0.0370(6) Uani 1 2 d S T P . .
C2 C 0.39042(14) 0.2500 0.4807(2) 0.0328(6) Uani 1 2 d S T P . .
C11 C 0.46582(14) 0.2500 0.6935(2) 0.0315(6) Uani 1 2 d S T P . .
C12 C 0.53549(15) 0.2500 0.7792(3) 0.0442(7) Uani 1 2 d S T P . .
C13 C 0.51467(19) 0.2500 0.9133(3) 0.0773(13) Uani 1 2 d S T P . .
H13A H 0.4710 0.2086 0.9262 0.116 Uiso 0.5 1 calc R U P . .
H13B H 0.5572 0.2261 0.9605 0.116 Uiso 0.5 1 calc R U P . .
H13C H 0.5025 0.3153 0.9387 0.116 Uiso 0.5 1 calc R U P . .
C14 C 0.5628(3) 0.3636(4) 0.7737(5) 0.0656(14) Uani 0.5 1 d . . P . .
H14A H 0.5222 0.4047 0.8033 0.098 Uiso 0.5 1 calc R U P . .
H14B H 0.6074 0.3722 0.8241 0.098 Uiso 0.5 1 calc R U P . .
H14C H 0.5747 0.3808 0.6905 0.098 Uiso 0.5 1 calc R U P . .
C15 C 0.6024(3) 0.1890(4) 0.7435(5) 0.0645(14) Uani 0.5 1 d . . P . .
H15A H 0.5892 0.1211 0.7505 0.097 Uiso 0.5 1 calc R U P . .
H15B H 0.6164 0.2032 0.6602 0.097 Uiso 0.5 1 calc R U P . .
H15C H 0.6449 0.2032 0.7967 0.097 Uiso 0.5 1 calc R U P . .
C16 C 0.35541(14) 0.2500 0.8385(2) 0.0338(6) Uani 1 2 d S T P . .
C17 C 0.33223(11) 0.15998(16) 0.88783(17) 0.0424(5) Uani 1 1 d . . . . .
C18 C 0.28625(13) 0.1632(2) 0.9924(2) 0.0578(6) Uani 1 1 d . . . . .
H18A H 0.2703 0.1050 1.0281 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2640(2) 0.2500 1.0440(3) 0.0660(10) Uani 1 2 d S T P . .
H19 H 0.2336 0.2500 1.1141 0.079 Uiso 1 2 calc R U P . .
C20 C 0.35512(13) 0.06212(17) 0.83607(19) 0.0521(6) Uani 1 1 d . . . . .
H20A H 0.3927 0.0735 0.7707 0.063 Uiso 1 1 calc R U . . .
C21 C 0.28687(18) 0.0082(2) 0.7802(3) 0.0870(10) Uani 1 1 d . . . . .
H21A H 0.3036 -0.0536 0.7483 0.130 Uiso 1 1 calc R U . . .
H21B H 0.2487 -0.0024 0.8422 0.130 Uiso 1 1 calc R U . . .
H21C H 0.2654 0.0466 0.7150 0.130 Uiso 1 1 calc R U . . .
C22 C 0.39284(15) -0.0031(2) 0.9336(2) 0.0716(8) Uani 1 1 d . . . . .
H22A H 0.4066 -0.0646 0.8975 0.107 Uiso 1 1 calc R U . . .
H22B H 0.4380 0.0285 0.9646 0.107 Uiso 1 1 calc R U . . .
H22C H 0.3574 -0.0139 0.9997 0.107 Uiso 1 1 calc R U . . .
B3 B 0.44465(15) 0.14468(19) 0.4807(2) 0.0478(6) Uani 1 1 d . . . . .
H3 H 0.4290 0.0773 0.5297 0.057 Uiso 1 1 calc R U . . .
B4 B 0.54097(16) 0.1855(3) 0.4679(2) 0.0698(9) Uani 1 1 d . . . . .
H4 H 0.5888 0.1437 0.5076 0.084 Uiso 1 1 calc R U . . .
B5 B 0.39488(15) 0.1852(2) 0.3473(2) 0.0503(6) Uani 1 1 d . . . . .
H5 H 0.3469 0.1431 0.3085 0.060 Uiso 1 1 calc R U . . .
B6 B 0.49066(18) 0.1450(3) 0.3370(2) 0.0725(10) Uani 1 1 d . . . . .
H6 H 0.5058 0.0762 0.2906 0.087 Uiso 1 1 calc R U . . .
B7 B 0.5495(2) 0.2500 0.3284(4) 0.0814(16) Uani 1 2 d S T P . .
H7 H 0.6031 0.2500 0.2753 0.098 Uiso 1 2 calc R U P . .
B8 B 0.4598(2) 0.2500 0.2545(3) 0.0636(11) Uani 1 2 d S T P . .
H8 H 0.4549 0.2500 0.1538 0.076 Uiso 1 2 calc R U P . .
H1 H 0.293(2) 0.169(3) 0.631(4) 0.054(12) Uiso 0.5 1 d . . P . .


_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
Cl1 P1 2.1788(11) . ?
P1 C2 1.856(3) . ?
P1 N1 2.171(2) . ?
N1 C11 1.276(3) . ?
N1 C16 1.445(3) . ?
C1 C11 1.539(3) . ?
C1 C2 1.683(3) . ?
C1 B4 1.715(3) 7_565 ?
C1 B4 1.715(3) . ?
C1 B3 1.730(3) 7_565 ?
C1 B3 1.730(3) . ?
C2 B5 1.705(3) . ?
C2 B5 1.705(3) 7_565 ?
C2 B3 1.724(3) . ?
C2 B3 1.724(3) 7_565 ?
C11 C12 1.533(4) . ?
C12 C15 1.487(5) 7_565 ?
C12 C15 1.487(5) . ?
C12 C13 1.506(4) . ?
C12 C14 1.627(5) . ?
C12 C14 1.627(5) 7_565 ?
C16 C17 1.404(2) 7_565 ?
C16 C17 1.404(2) . ?
C17 C18 1.394(3) . ?
C17 C20 1.507(3) . ?
C18 C19 1.370(3) . ?
C19 C18 1.370(3) 7_565 ?
C20 C21 1.527(3) . ?
C20 C22 1.536(3) . ?
B3 B6 1.760(4) . ?
B3 B4 1.776(4) . ?
B3 B5 1.782(3) . ?
B4 B6 1.765(4) . ?
B4 B7 1.765(4) . ?
B4 B4 1.767(7) 7_565 ?
B5 B8 1.759(4) . ?
B5 B6 1.763(4) . ?
B5 B5 1.774(6) 7_565 ?
B6 B7 1.769(5) . ?
B6 B8 1.779(4) . ?
B7 B8 1.759(6) . ?
B7 B4 1.765(4) 7_565 ?
B7 B6 1.769(5) 7_565 ?
B8 B5 1.759(4) 7_565 ?
B8 B6 1.779(4) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 N1 81.13(10) . . ?
C2 P1 Cl1 96.46(9) . . ?
N1 P1 Cl1 177.60(7) . . ?
C11 N1 C16 132.5(2) . . ?
C11 N1 P1 121.86(17) . . ?
C16 N1 P1 105.68(14) . . ?
C11 C1 C2 111.5(2) . . ?
C11 C1 B4 127.76(18) . 7_565 ?
C2 C1 B4 109.45(17) . 7_565 ?
C11 C1 B4 127.76(18) . . ?
C2 C1 B4 109.45(17) . . ?
B4 C1 B4 62.0(3) 7_565 . ?
C11 C1 B3 114.72(13) . 7_565 ?
C2 C1 B3 60.66(12) . 7_565 ?
B4 C1 B3 62.05(15) 7_565 7_565 ?
B4 C1 B3 112.96(19) . 7_565 ?
C11 C1 B3 114.72(13) . . ?
C2 C1 B3 60.66(12) . . ?
B4 C1 B3 112.96(19) 7_565 . ?
B4 C1 B3 62.06(15) . . ?
B3 C1 B3 112.9(2) 7_565 . ?
C1 C2 B5 111.06(17) . . ?
C1 C2 B5 111.06(17) . 7_565 ?
B5 C2 B5 62.7(2) . 7_565 ?
C1 C2 B3 61.02(11) . . ?
B5 C2 B3 62.61(13) . . ?
B5 C2 B3 114.20(19) 7_565 . ?
C1 C2 B3 61.02(11) . 7_565 ?
B5 C2 B3 114.20(19) . 7_565 ?
B5 C2 B3 62.61(13) 7_565 7_565 ?
B3 C2 B3 113.5(2) . 7_565 ?
C1 C2 P1 115.02(16) . . ?
B5 C2 P1 123.37(15) . . ?
B5 C2 P1 123.37(15) 7_565 . ?
B3 C2 P1 115.97(12) . . ?
B3 C2 P1 115.97(12) 7_565 . ?
N1 C11 C12 128.4(2) . . ?
N1 C11 C1 110.4(2) . . ?
C12 C11 C1 121.1(2) . . ?
C15 C12 C15 68.3(5) 7_565 . ?
C15 C12 C13 116.3(3) 7_565 . ?
C15 C12 C13 116.3(3) . . ?
C15 C12 C11 117.6(3) 7_565 . ?
C15 C12 C11 117.6(3) . . ?
C13 C12 C11 113.6(2) . . ?
C15 C12 C14 39.1(3) 7_565 . ?
C15 C12 C14 107.3(4) . . ?
C13 C12 C14 96.1(2) . . ?
C11 C12 C14 102.1(2) . . ?
C15 C12 C14 107.3(4) 7_565 7_565 ?
C15 C12 C14 39.1(3) . 7_565 ?
C13 C12 C14 96.1(2) . 7_565 ?
C11 C12 C14 102.1(2) . 7_565 ?
C14 C12 C14 145.7(4) . 7_565 ?
C17 C16 C17 122.8(2) 7_565 . ?
C17 C16 N1 118.27(12) 7_565 . ?
C17 C16 N1 118.27(12) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C20 119.1(2) . . ?
C16 C17 C20 124.10(17) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C18 120.2(3) . 7_565 ?
C17 C20 C21 111.9(2) . . ?
C17 C20 C22 111.78(19) . . ?
C21 C20 C22 109.2(2) . . ?
C2 B3 C1 58.32(13) . . ?
C2 B3 B6 104.37(19) . . ?
C1 B3 B6 105.2(2) . . ?
C2 B3 B4 104.84(19) . . ?
C1 B3 B4 58.54(15) . . ?
B6 B3 B4 59.87(16) . . ?
C2 B3 B5 58.16(14) . . ?
C1 B3 B5 105.36(18) . . ?
B6 B3 B5 59.68(15) . . ?
B4 B3 B5 107.39(19) . . ?
C1 B4 B6 105.64(19) . . ?
C1 B4 B7 105.3(2) . . ?
B6 B4 B7 60.14(19) . . ?
C1 B4 B4 58.98(13) . 7_565 ?
B6 B4 B4 108.30(17) . 7_565 ?
B7 B4 B4 59.96(13) . 7_565 ?
C1 B4 B3 59.40(13) . . ?
B6 B4 B3 59.63(16) . . ?
B7 B4 B3 107.7(2) . . ?
B4 B4 B3 108.32(14) 7_565 . ?
C2 B5 B8 104.93(19) . . ?
C2 B5 B6 105.10(18) . . ?
B8 B5 B6 60.68(18) . . ?
C2 B5 B5 58.65(11) . 7_565 ?
B8 B5 B5 59.72(11) . 7_565 ?
B6 B5 B5 108.21(16) . 7_565 ?
C2 B5 B3 59.23(12) . . ?
B8 B5 B3 108.2(2) . . ?
B6 B5 B3 59.56(15) . . ?
B5 B5 B3 108.14(12) 7_565 . ?
B3 B6 B5 60.76(14) . . ?
B3 B6 B4 60.50(15) . . ?
B5 B6 B4 108.74(18) . . ?
B3 B6 B7 108.3(2) . . ?
B5 B6 B7 107.4(2) . . ?
B4 B6 B7 59.9(2) . . ?
B3 B6 B8 108.3(2) . . ?
B5 B6 B8 59.56(18) . . ?
B4 B6 B8 107.8(2) . . ?
B7 B6 B8 59.4(2) . . ?
B8 B7 B4 108.7(2) . . ?
B8 B7 B4 108.7(2) . 7_565 ?
B4 B7 B4 60.1(3) . 7_565 ?
B8 B7 B6 60.57(17) . . ?
B4 B7 B6 59.92(16) . . ?
B4 B7 B6 108.2(2) 7_565 . ?
B8 B7 B6 60.57(17) . 7_565 ?
B4 B7 B6 108.2(2) . 7_565 ?
B4 B7 B6 59.92(16) 7_565 7_565 ?
B6 B7 B6 108.8(3) . 7_565 ?
B7 B8 B5 108.0(2) . . ?
B7 B8 B5 108.0(2) . 7_565 ?
B5 B8 B5 60.6(2) . 7_565 ?
B7 B8 B6 59.99(17) . . ?
B5 B8 B6 59.76(15) . . ?
B5 B8 B6 108.1(2) 7_565 . ?
B7 B8 B6 59.99(17) . 7_565 ?
B5 B8 B6 108.1(2) . 7_565 ?
B5 B8 B6 59.76(15) 7_565 7_565 ?
B6 B8 B6 107.9(3) . 7_565 ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.038

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1460833'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H55 B10 N2 P Si2'
_chemical_formula_weight         578.96

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   17.4404(15)
_cell_length_b                   12.4044(9)
_cell_length_c                   18.5294(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.893(3)
_cell_angle_gamma                90
_cell_volume                     3606.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    325
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49063
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.298
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6528
_reflns_number_gt                5348
_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 KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_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)+(0.1252P)²+3.3663P] 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         6528
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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_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
P1 P 0.31085(5) 0.06768(6) 0.17982(5) 0.0290(2) Uani 1 1 d . . . . .
Si1 Si 0.36150(6) 0.07408(7) 0.04931(6) 0.0385(3) Uani 1 1 d . . . . .
Si2 Si 0.48603(5) 0.16441(7) 0.21217(6) 0.0373(3) Uani 1 1 d . . . . .
N1 N 0.20619(15) 0.01154(17) 0.24235(14) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.38391(15) 0.11389(19) 0.14846(14) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.16174(17) 0.1872(2) 0.20067(18) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.24971(16) 0.1949(2) 0.18131(16) 0.0217(5) Uani 1 1 d . . . . .
C11 C 0.14217(19) 0.0728(2) 0.22208(19) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.0521(2) 0.0464(3) 0.2137(3) 0.0585(12) Uani 1 1 d . . . . .
C13 C 0.0509(3) -0.0614(3) 0.2551(4) 0.0859(19) Uani 1 1 d . . . . .
H13A H 0.0879 -0.0563 0.3114 0.129 Uiso 1 1 calc R U . . .
H13B H -0.0062 -0.0764 0.2476 0.129 Uiso 1 1 calc R U . . .
H13C H 0.0701 -0.1185 0.2320 0.129 Uiso 1 1 calc R U . . .
C14 C 0.0183(3) 0.1312(3) 0.2536(4) 0.0869(18) Uani 1 1 d . . . . .
H14A H 0.0566 0.1365 0.3096 0.130 Uiso 1 1 calc R U . . .
H14B H 0.0144 0.1999 0.2284 0.130 Uiso 1 1 calc R U . . .
H14C H -0.0371 0.1100 0.2476 0.130 Uiso 1 1 calc R U . . .
C15 C -0.0075(3) 0.0358(4) 0.1240(4) 0.0873(18) Uani 1 1 d . . . . .
H15A H 0.0148 -0.0173 0.1005 0.131 Uiso 1 1 calc R U . . .
H15B H -0.0631 0.0140 0.1173 0.131 Uiso 1 1 calc R U . . .
H15C H -0.0116 0.1040 0.0981 0.131 Uiso 1 1 calc R U . . .
C16 C 0.21844(19) -0.0967(2) 0.27146(18) 0.0283(6) Uani 1 1 d . . . . .
C17 C 0.2584(3) -0.1109(2) 0.3550(2) 0.0438(8) Uani 1 1 d . . . . .
C18 C 0.2734(3) -0.2154(3) 0.3844(2) 0.0613(12) Uani 1 1 d . . . . .
H18A H 0.2989 -0.2265 0.4396 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2516(3) -0.3030(3) 0.3340(2) 0.0597(11) Uani 1 1 d . . . . .
H19A H 0.2601 -0.3725 0.3549 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2172(2) -0.2877(2) 0.2530(2) 0.0451(8) Uani 1 1 d . . . . .
H20A H 0.2049 -0.3474 0.2194 0.054 Uiso 1 1 calc R U . . .
C21 C 0.20015(19) -0.1850(2) 0.21916(19) 0.0325(7) Uani 1 1 d . . . . .
C22 C 0.2880(3) -0.0166(3) 0.4133(2) 0.0649(13) Uani 1 1 d . . . . .
H22A H 0.2623 0.0493 0.3833 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2604(7) -0.0276(5) 0.4803(4) 0.139(3) Uani 1 1 d . . . . .
H23A H 0.1996 -0.0350 0.4576 0.209 Uiso 1 1 calc R U . . .
H23B H 0.2868 -0.0901 0.5120 0.209 Uiso 1 1 calc R U . . .
H23C H 0.2774 0.0354 0.5137 0.209 Uiso 1 1 calc R U . . .
C24 C 0.3841(5) -0.0047(5) 0.4485(4) 0.118(2) Uani 1 1 d . . . . .
H24A H 0.4010 0.0022 0.4058 0.177 Uiso 1 1 calc R U . . .
H24B H 0.4014 0.0584 0.4818 0.177 Uiso 1 1 calc R U . . .
H24C H 0.4108 -0.0672 0.4801 0.177 Uiso 1 1 calc R U . . .
C25 C 0.1634(2) -0.1747(3) 0.1291(2) 0.0452(8) Uani 1 1 d . . . . .
H25A H 0.1515 -0.0983 0.1153 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0792(3) -0.2371(4) 0.0873(3) 0.0852(16) Uani 1 1 d . . . . .
H26A H 0.0574 -0.2291 0.0303 0.128 Uiso 1 1 calc R U . . .
H26B H 0.0890 -0.3121 0.1012 0.128 Uiso 1 1 calc R U . . .
H26C H 0.0385 -0.2092 0.1045 0.128 Uiso 1 1 calc R U . . .
C27 C 0.2274(4) -0.2124(3) 0.0993(3) 0.0718(13) Uani 1 1 d . . . . .
H27A H 0.2030 -0.2053 0.0420 0.108 Uiso 1 1 calc R U . . .
H27B H 0.2780 -0.1692 0.1232 0.108 Uiso 1 1 calc R U . . .
H27C H 0.2415 -0.2866 0.1138 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2450(3) 0.0643(4) -0.0159(2) 0.0558(10) Uani 1 1 d . . . . .
H28A H 0.2356 0.0426 -0.0689 0.084 Uiso 1 1 calc R U . . .
H28B H 0.2204 0.0119 0.0060 0.084 Uiso 1 1 calc R U . . .
H28C H 0.2189 0.1332 -0.0184 0.084 Uiso 1 1 calc R U . . .
C29 C 0.4073(3) -0.0622(3) 0.0491(3) 0.0682(12) Uani 1 1 d . . . . .
H29A H 0.3945 -0.0824 -0.0049 0.102 Uiso 1 1 calc R U . . .
H29B H 0.4679 -0.0602 0.0807 0.102 Uiso 1 1 calc R U . . .
H29C H 0.3828 -0.1139 0.0716 0.102 Uiso 1 1 calc R U . . .
C30 C 0.4059(3) 0.1743(4) 0.0033(3) 0.0646(12) Uani 1 1 d . . . . .
H30A H 0.3935 0.1521 -0.0504 0.097 Uiso 1 1 calc R U . . .
H30B H 0.3807 0.2435 0.0018 0.097 Uiso 1 1 calc R U . . .
H30C H 0.4665 0.1790 0.0346 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5084(3) 0.1547(4) 0.3199(2) 0.0589(11) Uani 1 1 d . . . . .
H31A H 0.5642 0.1827 0.3526 0.088 Uiso 1 1 calc R U . . .
H31B H 0.4667 0.1957 0.3289 0.088 Uiso 1 1 calc R U . . .
H31C H 0.5057 0.0806 0.3335 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5688(2) 0.0800(4) 0.2007(3) 0.0671(12) Uani 1 1 d . . . . .
H32A H 0.6244 0.1072 0.2353 0.101 Uiso 1 1 calc R U . . .
H32B H 0.5639 0.0068 0.2150 0.101 Uiso 1 1 calc R U . . .
H32C H 0.5605 0.0827 0.1460 0.101 Uiso 1 1 calc R U . . .
C33 C 0.5021(3) 0.3070(3) 0.1886(3) 0.0590(11) Uani 1 1 d . . . . .
H33A H 0.5583 0.3304 0.2248 0.089 Uiso 1 1 calc R U . . .
H33B H 0.4955 0.3112 0.1344 0.089 Uiso 1 1 calc R U . . .
H33C H 0.4606 0.3526 0.1944 0.089 Uiso 1 1 calc R U . . .
B3 B 0.1486(2) 0.2093(3) 0.1043(2) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.1191 0.1498 0.0559 0.036 Uiso 1 1 calc R U . . .
B4 B 0.0888(2) 0.2827(3) 0.1449(2) 0.0366(8) Uani 1 1 d . . . . .
H4 H 0.0194 0.2727 0.1221 0.044 Uiso 1 1 calc R U . . .
B5 B 0.1564(2) 0.3032(3) 0.2491(2) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.1316 0.3059 0.2944 0.042 Uiso 1 1 calc R U . . .
B6 B 0.2557(2) 0.2438(2) 0.2703(2) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.2951 0.2061 0.3286 0.033 Uiso 1 1 calc R U . . .
B7 B 0.2347(2) 0.2929(2) 0.1125(2) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.2608 0.2891 0.0682 0.035 Uiso 1 1 calc R U . . .
B8 B 0.1337(2) 0.3504(3) 0.0886(2) 0.0370(8) Uani 1 1 d . . . . .
H8 H 0.0939 0.3841 0.0289 0.044 Uiso 1 1 calc R U . . .
B9 B 0.1382(2) 0.4086(3) 0.1787(2) 0.0384(9) Uani 1 1 d . . . . .
H9 H 0.1011 0.4808 0.1777 0.046 Uiso 1 1 calc R U . . .
B10 B 0.2421(2) 0.3854(3) 0.2567(2) 0.0350(8) Uani 1 1 d . . . . .
H10 H 0.2729 0.4424 0.3066 0.042 Uiso 1 1 calc R U . . .
B11 B 0.3007(2) 0.3145(2) 0.2149(2) 0.0281(7) Uani 1 1 d . . . . .
H11 H 0.3700 0.3248 0.2378 0.034 Uiso 1 1 calc R U . . .
B12 B 0.2284(2) 0.4160(3) 0.1581(2) 0.0341(8) Uani 1 1 d . . . . .
H12 H 0.2498 0.4930 0.1438 0.041 Uiso 1 1 calc R U . . .
H1A H 0.353(2) 0.071(2) 0.248(2) 0.032(8) 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
P1 N2 1.714(2) . ?
P1 C2 1.911(3) . ?
Si1 N2 1.773(3) . ?
Si1 C30 1.858(4) . ?
Si1 C28 1.860(4) . ?
Si1 C29 1.870(4) . ?
Si2 N2 1.767(3) . ?
Si2 C31 1.863(4) . ?
Si2 C32 1.868(4) . ?
Si2 C33 1.872(4) . ?
N1 C11 1.264(4) . ?
N1 C16 1.427(3) . ?
C1 C11 1.552(4) . ?
C1 B4 1.715(4) . ?
C1 B5 1.719(4) . ?
C1 B3 1.720(4) . ?
C1 C2 1.724(3) . ?
C1 B6 1.731(4) . ?
C2 B7 1.698(4) . ?
C2 B11 1.702(4) . ?
C2 B6 1.716(4) . ?
C2 B3 1.727(4) . ?
C11 C12 1.544(4) . ?
C12 C15 1.534(8) . ?
C12 C14 1.543(6) . ?
C12 C13 1.547(5) . ?
C16 C17 1.404(5) . ?
C16 C21 1.404(4) . ?
C17 C18 1.387(5) . ?
C17 C22 1.522(5) . ?
C18 C19 1.375(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.393(4) . ?
C21 C25 1.509(5) . ?
C22 C24 1.517(8) . ?
C22 C23 1.521(7) . ?
C25 C27 1.519(6) . ?
C25 C26 1.538(6) . ?
B3 B8 1.775(5) . ?
B3 B7 1.777(5) . ?
B3 B4 1.781(5) . ?
B4 B9 1.762(5) . ?
B4 B8 1.767(5) . ?
B4 B5 1.786(6) . ?
B5 B6 1.762(5) . ?
B5 B10 1.765(5) . ?
B5 B9 1.776(5) . ?
B6 B11 1.772(4) . ?
B6 B10 1.777(4) . ?
B7 B11 1.758(5) . ?
B7 B8 1.768(5) . ?
B7 B12 1.772(4) . ?
B8 B12 1.787(5) . ?
B8 B9 1.789(5) . ?
B9 B12 1.774(5) . ?
B9 B10 1.780(6) . ?
B10 B11 1.762(5) . ?
B10 B12 1.776(5) . ?
B11 B12 1.768(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
N2 P1 C2 103.36(11) . . ?
N2 Si1 C30 110.01(17) . . ?
N2 Si1 C28 112.03(14) . . ?
C30 Si1 C28 107.6(2) . . ?
N2 Si1 C29 110.63(18) . . ?
C30 Si1 C29 109.9(2) . . ?
C28 Si1 C29 106.6(2) . . ?
N2 Si2 C31 111.77(15) . . ?
N2 Si2 C32 109.18(17) . . ?
C31 Si2 C32 105.9(2) . . ?
N2 Si2 C33 112.88(16) . . ?
C31 Si2 C33 109.2(2) . . ?
C32 Si2 C33 107.6(2) . . ?
C11 N1 C16 130.1(2) . . ?
P1 N2 Si2 125.03(15) . . ?
P1 N2 Si1 113.46(14) . . ?
Si2 N2 Si1 119.52(13) . . ?
C11 C1 B4 126.7(2) . . ?
C11 C1 B5 124.3(2) . . ?
B4 C1 B5 62.7(2) . . ?
C11 C1 B3 117.8(2) . . ?
B4 C1 B3 62.46(19) . . ?
B5 C1 B3 113.3(2) . . ?
C11 C1 C2 114.7(2) . . ?
B4 C1 C2 109.3(2) . . ?
B5 C1 C2 108.6(2) . . ?
B3 C1 C2 60.17(17) . . ?
C11 C1 B6 115.0(2) . . ?
B4 C1 B6 112.4(2) . . ?
B5 C1 B6 61.44(19) . . ?
B3 C1 B6 111.3(2) . . ?
C2 C1 B6 59.57(16) . . ?
B7 C2 B11 62.26(18) . . ?
B7 C2 B6 113.1(2) . . ?
B11 C2 B6 62.43(17) . . ?
B7 C2 C1 109.6(2) . . ?
B11 C2 C1 110.0(2) . . ?
B6 C2 C1 60.42(17) . . ?
B7 C2 B3 62.49(18) . . ?
B11 C2 B3 113.2(2) . . ?
B6 C2 B3 111.7(2) . . ?
C1 C2 B3 59.80(17) . . ?
B7 C2 P1 118.99(18) . . ?
B11 C2 P1 121.31(18) . . ?
B6 C2 P1 120.34(18) . . ?
C1 C2 P1 120.71(16) . . ?
B3 C2 P1 116.65(18) . . ?
N1 C11 C12 129.1(3) . . ?
N1 C11 C1 111.2(2) . . ?
C12 C11 C1 119.7(2) . . ?
C15 C12 C14 111.0(4) . . ?
C15 C12 C11 107.8(4) . . ?
C14 C12 C11 113.1(3) . . ?
C15 C12 C13 108.2(4) . . ?
C14 C12 C13 105.1(4) . . ?
C11 C12 C13 111.6(3) . . ?
C17 C16 C21 121.1(3) . . ?
C17 C16 N1 117.1(3) . . ?
C21 C16 N1 121.4(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C22 119.5(3) . . ?
C16 C17 C22 122.6(3) . . ?
C19 C18 C17 121.5(3) . . ?
C20 C19 C18 119.7(3) . . ?
C19 C20 C21 121.8(3) . . ?
C20 C21 C16 117.6(3) . . ?
C20 C21 C25 118.6(3) . . ?
C16 C21 C25 123.8(3) . . ?
C24 C22 C23 110.1(5) . . ?
C24 C22 C17 110.4(4) . . ?
C23 C22 C17 112.4(4) . . ?
C21 C25 C27 110.6(3) . . ?
C21 C25 C26 111.4(3) . . ?
C27 C25 C26 110.7(4) . . ?
C1 B3 C2 60.02(16) . . ?
C1 B3 B8 105.7(2) . . ?
C2 B3 B8 105.2(2) . . ?
C1 B3 B7 106.2(2) . . ?
C2 B3 B7 57.96(17) . . ?
B8 B3 B7 59.72(19) . . ?
C1 B3 B4 58.63(19) . . ?
C2 B3 B4 106.2(2) . . ?
B8 B3 B4 59.59(19) . . ?
B7 B3 B4 107.1(2) . . ?
C1 B4 B9 106.2(3) . . ?
C1 B4 B8 106.3(2) . . ?
B9 B4 B8 60.9(2) . . ?
C1 B4 B3 58.91(17) . . ?
B9 B4 B3 108.5(2) . . ?
B8 B4 B3 60.03(19) . . ?
C1 B4 B5 58.76(18) . . ?
B9 B4 B5 60.1(2) . . ?
B8 B4 B5 108.5(3) . . ?
B3 B4 B5 107.3(2) . . ?
C1 B5 B6 59.62(17) . . ?
C1 B5 B10 106.8(2) . . ?
B6 B5 B10 60.50(19) . . ?
C1 B5 B9 105.4(2) . . ?
B6 B5 B9 108.3(2) . . ?
B10 B5 B9 60.4(2) . . ?
C1 B5 B4 58.56(18) . . ?
B6 B5 B4 107.6(2) . . ?
B10 B5 B4 107.8(2) . . ?
B9 B5 B4 59.3(2) . . ?
C2 B6 C1 60.01(16) . . ?
C2 B6 B5 106.9(2) . . ?
C1 B6 B5 58.93(18) . . ?
C2 B6 B11 58.40(16) . . ?
C1 B6 B11 106.5(2) . . ?
B5 B6 B11 107.7(2) . . ?
C2 B6 B10 105.4(2) . . ?
C1 B6 B10 105.7(2) . . ?
B5 B6 B10 59.81(19) . . ?
B11 B6 B10 59.55(18) . . ?
C2 B7 B11 58.99(17) . . ?
C2 B7 B8 106.7(2) . . ?
B11 B7 B8 108.7(2) . . ?
C2 B7 B12 106.3(2) . . ?
B11 B7 B12 60.10(19) . . ?
B8 B7 B12 60.6(2) . . ?
C2 B7 B3 59.54(17) . . ?
B11 B7 B3 108.2(2) . . ?
B8 B7 B3 60.09(19) . . ?
B12 B7 B3 108.5(2) . . ?
B4 B8 B7 108.1(2) . . ?
B4 B8 B3 60.38(19) . . ?
B7 B8 B3 60.19(18) . . ?
B4 B8 B12 107.4(3) . . ?
B7 B8 B12 59.79(19) . . ?
B3 B8 B12 107.9(2) . . ?
B4 B8 B9 59.4(2) . . ?
B7 B8 B9 107.2(3) . . ?
B3 B8 B9 107.6(2) . . ?
B12 B8 B9 59.5(2) . . ?
B4 B9 B12 108.2(2) . . ?
B4 B9 B5 60.6(2) . . ?
B12 B9 B5 107.8(2) . . ?
B4 B9 B10 108.2(2) . . ?
B12 B9 B10 60.0(2) . . ?
B5 B9 B10 59.5(2) . . ?
B4 B9 B8 59.7(2) . . ?
B12 B9 B8 60.2(2) . . ?
B5 B9 B8 108.0(2) . . ?
B10 B9 B8 107.9(2) . . ?
B11 B10 B5 108.0(2) . . ?
B11 B10 B12 59.95(19) . . ?
B5 B10 B12 108.2(3) . . ?
B11 B10 B6 60.09(17) . . ?
B5 B10 B6 59.69(18) . . ?
B12 B10 B6 107.9(2) . . ?
B11 B10 B9 107.7(2) . . ?
B5 B10 B9 60.1(2) . . ?
B12 B10 B9 59.9(2) . . ?
B6 B10 B9 107.5(2) . . ?
C2 B11 B7 58.75(17) . . ?
C2 B11 B10 106.6(2) . . ?
B7 B11 B10 108.6(3) . . ?
C2 B11 B12 106.3(2) . . ?
B7 B11 B12 60.35(19) . . ?
B10 B11 B12 60.41(19) . . ?
C2 B11 B6 59.17(16) . . ?
B7 B11 B6 107.6(2) . . ?
B10 B11 B6 60.37(18) . . ?
B12 B11 B6 108.5(2) . . ?
B11 B12 B7 59.55(18) . . ?
B11 B12 B9 107.7(2) . . ?
B7 B12 B9 107.7(2) . . ?
B11 B12 B10 59.64(19) . . ?
B7 B12 B10 107.3(2) . . ?
B9 B12 B10 60.2(2) . . ?
B11 B12 B8 107.4(2) . . ?
B7 B12 B8 59.58(19) . . ?
B9 B12 B8 60.3(2) . . ?
B10 B12 B8 108.1(2) . . ?

_refine_diff_density_max         1.403
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6

