# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_LF003_0ma
_database_code_depnum_ccdc_archive 'CCDC 1476488'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C22 H40 B N P2'
_chemical_formula_sum            'C22 H40 B N P2'
_chemical_formula_weight         391.34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.6512(13)
_cell_length_b                   8.7599(5)
_cell_length_c                   32.962(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.279(6)
_cell_angle_gamma                90
_cell_volume                     4769.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0618 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.9399.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1714.1227
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39048
_diffrn_reflns_theta_full        27.4635
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.25
_diffrn_ambient_temperature      149.71
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                3775
_reflns_number_total             5453
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.6488
_refine_diff_density_min         -0.4051
_refine_diff_density_rms         0.1034
_refine_ls_d_res_high            0.7706
_refine_ls_d_res_low             16.3481
_refine_ls_goodness_of_fit_ref   1.0318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.0318
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+3.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1124
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C2(H2)
2.b Me refined with riding coordinates:
 C6(H6a,H6b,H6c), C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C10(H10a,
 H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c),
 C4(H4a,H4b,H4c), C3(H3a,H3b,H3c)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C18(H18)
;
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_refinement_flags_posn
P1 P 0.36271(3) 0.70320(5) 0.929351(16) 0.01583(13) Uani 1.000000 .
P2 P 0.48398(3) 0.77395(6) 0.870461(16) 0.01792(13) Uani 1.000000 .
N1 N 0.44263(10) 0.76184(17) 0.91015(5) 0.0180(4) Uani 1.000000 .
C6 C 0.38304(14) 0.3941(2) 0.91535(7) 0.0319(6) Uani 1.000000 .
H6a H 0.41896(14) 0.4267(2) 0.89562(7) 0.0479(8) Uiso 1.000000 R
H6b H 0.40048(14) 0.2941(2) 0.92655(7) 0.0479(8) Uiso 1.000000 R
H6c H 0.32741(14) 0.3868(2) 0.90162(7) 0.0479(8) Uiso 1.000000 R
C5 C 0.38658(12) 0.5111(2) 0.95018(6) 0.0216(5) Uani 1.000000 .
H5 H 0.44328(12) 0.5130(2) 0.96443(6) 0.0259(5) Uiso 1.000000 R
C15 C 0.44447(13) 0.6480(2) 0.83070(7) 0.0241(5) Uani 1.000000 .
C16 C 0.41262(12) 0.5593(2) 0.80602(6) 0.0215(5) Uani 1.000000 .
C17 C 0.37105(12) 0.4532(2) 0.77715(6) 0.0187(4) Uani 1.000000 .
C22 C 0.30754(13) 0.3658(2) 0.78874(7) 0.0259(5) Uani 1.000000 .
H22 H 0.29258(13) 0.3755(2) 0.81550(7) 0.0311(6) Uiso 1.000000 R
C21 C 0.26651(14) 0.2651(3) 0.76112(7) 0.0335(6) Uani 1.000000 .
H21 H 0.22359(14) 0.2052(3) 0.76908(7) 0.0401(7) Uiso 1.000000 R
C20 C 0.28744(14) 0.2511(2) 0.72217(7) 0.0307(5) Uani 1.000000 .
H20 H 0.25869(14) 0.1822(2) 0.70337(7) 0.0369(6) Uiso 1.000000 R
C1 C 0.34589(14) 0.9904(2) 0.96177(7) 0.0317(5) Uani 1.000000 .
H1a H 0.29675(14) 0.9972(2) 0.94206(7) 0.0475(8) Uiso 1.000000 R
H1b H 0.33926(14) 1.0525(2) 0.98585(7) 0.0475(8) Uiso 1.000000 R
H1c H 0.39221(14) 1.0282(2) 0.94910(7) 0.0475(8) Uiso 1.000000 R
C2 C 0.36070(12) 0.8236(2) 0.97474(6) 0.0218(5) Uani 1.000000 .
H2 H 0.31388(12) 0.7899(2) 0.98876(6) 0.0262(5) Uiso 1.000000 R
C7 C 0.59061(12) 0.7127(2) 0.88343(7) 0.0252(5) Uani 1.000000 .
C9 C 0.62923(13) 0.7976(3) 0.92172(7) 0.0320(5) Uani 1.000000 .
H9a H 0.59638(13) 0.7819(3) 0.94402(7) 0.0481(8) Uiso 1.000000 R
H9b H 0.68399(13) 0.7583(3) 0.92987(7) 0.0481(8) Uiso 1.000000 R
H9c H 0.63198(13) 0.9069(3) 0.91572(7) 0.0481(8) Uiso 1.000000 R
C8 C 0.58790(14) 0.5412(2) 0.89360(8) 0.0359(6) Uani 1.000000 .
H8a H 0.56336(14) 0.4850(2) 0.86945(8) 0.0538(9) Uiso 1.000000 R
H8b H 0.64306(14) 0.5037(2) 0.90171(8) 0.0538(9) Uiso 1.000000 R
H8c H 0.55555(14) 0.5258(2) 0.91612(8) 0.0538(9) Uiso 1.000000 R
C10 C 0.64167(15) 0.7365(3) 0.84818(8) 0.0440(7) Uani 1.000000 .
H10a H 0.61664(15) 0.6819(3) 0.82386(8) 0.0660(10) Uiso 1.000000 R
H10b H 0.64445(15) 0.8457(3) 0.84204(8) 0.0660(10) Uiso 1.000000 R
H10c H 0.69646(15) 0.6970(3) 0.85620(8) 0.0660(10) Uiso 1.000000 R
C19 C 0.35013(13) 0.3371(3) 0.71036(7) 0.0294(5) Uani 1.000000 .
H19 H 0.36457(13) 0.3270(3) 0.68351(7) 0.0353(6) Uiso 1.000000 R
C18 C 0.39176(13) 0.4376(2) 0.73769(6) 0.0245(5) Uani 1.000000 .
H18 H 0.43483(13) 0.4966(2) 0.72952(6) 0.0294(6) Uiso 1.000000 R
C11 C 0.47049(13) 0.9642(2) 0.84566(6) 0.0261(5) Uani 1.000000 .
C12 C 0.51766(15) 1.0868(2) 0.87190(7) 0.0333(6) Uani 1.000000 .
H12a H 0.50232(15) 1.0839(2) 0.89963(7) 0.0500(8) Uiso 1.000000 R
H12b H 0.57586(15) 1.0673(2) 0.87303(7) 0.0500(8) Uiso 1.000000 R
H12c H 0.50498(15) 1.1875(2) 0.85983(7) 0.0500(8) Uiso 1.000000 R
C13 C 0.49397(19) 0.9674(3) 0.80204(7) 0.0490(7) Uani 1.000000 .
H13a H 0.46353(19) 0.8886(3) 0.78548(7) 0.0735(11) Uiso 1.000000 R
H13b H 0.48124(19) 1.0678(3) 0.78982(7) 0.0735(11) Uiso 1.000000 R
H13c H 0.55212(19) 0.9476(3) 0.80302(7) 0.0735(11) Uiso 1.000000 R
C14 C 0.37933(14) 0.9985(3) 0.84322(8) 0.0393(6) Uani 1.000000 .
H14a H 0.34867(14) 0.9205(3) 0.82647(8) 0.0589(9) Uiso 1.000000 R
H14b H 0.36327(14) 0.9976(3) 0.87081(8) 0.0589(9) Uiso 1.000000 R
H14c H 0.36803(14) 1.0991(3) 0.83083(8) 0.0589(9) Uiso 1.000000 R
C4 C 0.33084(15) 0.4622(3) 0.98132(7) 0.0342(6) Uani 1.000000 .
H4a H 0.33363(15) 0.5378(3) 1.00338(7) 0.0512(8) Uiso 1.000000 R
H4b H 0.27506(15) 0.4552(3) 0.96779(7) 0.0512(8) Uiso 1.000000 R
H4c H 0.34812(15) 0.3625(3) 0.99272(7) 0.0512(8) Uiso 1.000000 R
C3 C 0.43700(14) 0.8103(3) 1.00547(7) 0.0323(5) Uani 1.000000 .
H3a H 0.44563(14) 0.7032(3) 1.01345(7) 0.0484(8) Uiso 1.000000 R
H3b H 0.48367(14) 0.8474(3) 0.99297(7) 0.0484(8) Uiso 1.000000 R
H3c H 0.43071(14) 0.8716(3) 1.02972(7) 0.0484(8) Uiso 1.000000 R
B1 B 0.25862(15) 0.7034(3) 0.89635(8) 0.0265(5) Uani 1.000000 .
H1d H 0.2604(13) 0.615(3) 0.8711(7) 0.041(7) Uiso 1.000000 .
H1e H 0.2165(14) 0.671(3) 0.9179(7) 0.039(6) Uiso 1.000000 .
H1f H 0.2461(14) 0.821(3) 0.8837(7) 0.043(7) Uiso 1.000000 .


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 1.6274(16) . ?
P1 C5 1.8417(19) . ?
P1 C2 1.835(2) . ?
P1 B1 1.926(2) . ?
P2 N1 1.5573(16) . ?
P2 C15 1.775(2) . ?
P2 C7 1.852(2) . ?
P2 C11 1.857(2) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C6 C5 1.535(3) . ?
C5 H5 1.0000 . ?
C5 C4 1.529(3) . ?
C15 C16 1.198(3) . ?
C16 C17 1.443(3) . ?
C17 C22 1.397(3) . ?
C17 C18 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.534(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.526(3) . ?
C7 C9 1.534(3) . ?
C7 C8 1.541(3) . ?
C7 C10 1.538(3) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C11 C12 1.532(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.539(3) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
B1 H1d 1.14(2) . ?
B1 H1e 1.10(2) . ?
B1 H1f 1.12(2) . ?

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
C5 P1 N1 106.55(9) . . ?
C2 P1 N1 103.65(9) . . ?
C2 P1 C5 104.29(9) . . ?
B1 P1 N1 120.12(10) . . ?
B1 P1 C5 110.33(10) . . ?
B1 P1 C2 110.61(11) . . ?
C15 P2 N1 114.59(9) . . ?
C7 P2 N1 107.41(9) . . ?
C7 P2 C15 104.18(10) . . ?
C11 P2 N1 112.91(9) . . ?
C11 P2 C15 102.71(10) . . ?
C11 P2 C7 114.87(10) . . ?
P2 N1 P1 144.94(11) . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C5 C6 H6a 109.5 . . ?
C5 C6 H6b 109.5 . . ?
C5 C6 H6c 109.5 . . ?
C6 C5 P1 110.19(14) . . ?
H5 C5 P1 107.85(7) . . ?
H5 C5 C6 107.85(12) . . ?
C4 C5 P1 112.66(14) . . ?
C4 C5 C6 110.25(17) . . ?
C4 C5 H5 107.85(12) . . ?
C16 C15 P2 174.13(19) . . ?
C17 C16 C15 177.5(2) . . ?
C22 C17 C16 119.28(18) . . ?
C18 C17 C16 121.58(18) . . ?
C18 C17 C22 119.13(18) . . ?
H22 C22 C17 120.11(12) . . ?
C21 C22 C17 119.8(2) . . ?
C21 C22 H22 120.11(13) . . ?
H21 C21 C22 119.75(13) . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.75(13) . . ?
H20 C20 C21 119.89(13) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.89(13) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 P1 109.84(14) . . ?
H2 C2 P1 107.64(6) . . ?
H2 C2 C1 107.64(11) . . ?
C3 C2 P1 113.42(14) . . ?
C3 C2 C1 110.45(17) . . ?
C3 C2 H2 107.64(11) . . ?
C9 C7 P2 109.81(14) . . ?
C8 C7 P2 106.20(14) . . ?
C8 C7 C9 108.34(19) . . ?
C10 C7 P2 113.06(17) . . ?
C10 C7 C9 109.95(18) . . ?
C10 C7 C8 109.31(18) . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H19 C19 C20 120.07(13) . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.07(13) . . ?
C19 C18 C17 120.51(19) . . ?
H18 C18 C17 119.74(11) . . ?
H18 C18 C19 119.74(13) . . ?
C12 C11 P2 110.83(15) . . ?
C13 C11 P2 113.39(16) . . ?
C13 C11 C12 110.03(18) . . ?
C14 C11 P2 105.16(14) . . ?
C14 C11 C12 108.93(18) . . ?
C14 C11 C13 108.3(2) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H4a C4 C5 109.5 . . ?
H4b C4 C5 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C5 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H1d B1 P1 107.8(12) . . ?
H1e B1 P1 103.7(12) . . ?
H1e B1 H1d 112.0(16) . . ?
H1f B1 P1 108.8(12) . . ?
H1f B1 H1d 112.1(16) . . ?
H1f B1 H1e 111.9(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LF002_0ma
_database_code_depnum_ccdc_archive 'CCDC 1476489'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H38 B N P2'
_chemical_formula_sum            'C26 H38 B N P2'
_chemical_formula_weight         437.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.9183(5)
_cell_length_b                   16.6266(8)
_cell_length_c                   17.4581(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.698(2)
_cell_angle_gamma                90
_cell_volume                     2587.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0535 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.9690.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.1226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             945.1044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43224
_diffrn_reflns_theta_full        27.5631
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.69
_diffrn_ambient_temperature      149.7
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -9
_reflns_number_gt                4443
_reflns_number_total             5962
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.5015
_refine_diff_density_min         -0.3181
_refine_diff_density_rms         0.0734
_refine_ls_d_res_high            0.7680
_refine_ls_d_res_low             12.0375
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.0420
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1146
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22c)=Sof(H22d)=
 Sof(C23A)=Sof(H23c)=Sof(H23d)=Sof(C24A)=Sof(H24c)=Sof(H24d)=Sof(C25A)=
 Sof(H25c)=Sof(H25d)=Sof(C26A)=Sof(H26c)=Sof(H26d)=1-FVAR(1)
 Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=
 Sof(H23a)=Sof(H23b)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C25)=Sof(H25a)=Sof(H25b)=
 Sof(C26)=Sof(H26a)=Sof(H26b)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C21(H21), C21A(H21A)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C22A(H22c,H22d), C23(H23a,H23b), C23A(H23c,H23d), C24(H24a,
 H24b), C24A(H24c,H24d), C25(H25a,H25b), C25A(H25c,H25d), C26(H26a,H26b),
 C26A(H26c,H26d)
3.c Me refined with riding coordinates:
 C1(H1a,H1b,H1c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
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_refinement_flags_posn
_atom_site_disorder_group
P1 P 0.89429(5) -0.02731(3) 0.15366(3) 0.02132(12) Uani 1.000000 . .
P2 P 0.70480(5) -0.00296(3) 0.28447(3) 0.02075(12) Uani 1.000000 . .
N1 N 0.77926(16) -0.05455(9) 0.22106(8) 0.0232(3) Uani 1.000000 . .
C1 C 0.6588(2) -0.03453(14) 0.04816(12) 0.0394(5) Uani 1.000000 . .
H1a H 0.6671(2) 0.02423(14) 0.04710(12) 0.0591(8) Uiso 1.000000 R .
H1b H 0.6208(2) -0.05378(14) -0.00180(12) 0.0591(8) Uiso 1.000000 R .
H1c H 0.5894(2) -0.05049(14) 0.08793(12) 0.0591(8) Uiso 1.000000 R .
C2 C 0.8131(2) -0.07126(12) 0.06572(11) 0.0302(4) Uani 1.000000 . .
H2 H 0.8796(2) -0.05642(12) 0.02280(11) 0.0362(5) Uiso 1.000000 R .
C3 C 0.8024(3) -0.16275(13) 0.06761(14) 0.0485(6) Uani 1.000000 . .
H3a H 0.9019(3) -0.18556(13) 0.07890(14) 0.0728(9) Uiso 1.000000 R .
H3b H 0.7334(3) -0.17910(13) 0.10744(14) 0.0728(9) Uiso 1.000000 R .
H3c H 0.7648(3) -0.18239(13) 0.01771(14) 0.0728(9) Uiso 1.000000 R .
C4 C 1.1825(2) -0.06980(12) 0.11134(11) 0.0311(4) Uani 1.000000 . .
H4a H 1.1376(2) -0.08331(12) 0.06108(11) 0.0467(7) Uiso 1.000000 R .
H4b H 1.2127(2) -0.01312(12) 0.11184(11) 0.0467(7) Uiso 1.000000 R .
H4c H 1.2708(2) -0.10373(12) 0.12136(11) 0.0467(7) Uiso 1.000000 R .
C5 C 1.06799(19) -0.08424(10) 0.17333(10) 0.0243(4) Uani 1.000000 . .
H5 H 1.04197(19) -0.14274(10) 0.17271(10) 0.0291(5) Uiso 1.000000 R .
C6 C 1.1326(2) -0.06406(12) 0.25301(11) 0.0305(4) Uani 1.000000 . .
H6a H 1.0565(2) -0.07396(12) 0.29125(11) 0.0457(6) Uiso 1.000000 R .
H6b H 1.2204(2) -0.09794(12) 0.26421(11) 0.0457(6) Uiso 1.000000 R .
H6c H 1.1623(2) -0.00732(12) 0.25470(11) 0.0457(6) Uiso 1.000000 R .
C7 C 0.57576(19) -0.06679(10) 0.33372(10) 0.0233(4) Uani 1.000000 . .
C8 C 0.5647(2) -0.14766(11) 0.31498(12) 0.0325(4) Uani 1.000000 . .
H8 H 0.6214(2) -0.16897(11) 0.27449(12) 0.0390(5) Uiso 1.000000 R .
C9 C 0.4700(2) -0.19760(12) 0.35570(14) 0.0413(5) Uani 1.000000 . .
H9 H 0.4626(2) -0.25312(12) 0.34330(14) 0.0495(6) Uiso 1.000000 R .
B1 B 0.9336(3) 0.08554(13) 0.14211(14) 0.0292(5) Uani 1.000000 . .
C10 C 0.3872(2) -0.16612(13) 0.41408(13) 0.0405(5) Uani 1.000000 . .
H10 H 0.3236(2) -0.20036(13) 0.44214(13) 0.0486(6) Uiso 1.000000 R .
C11 C 0.3957(2) -0.08542(13) 0.43215(12) 0.0384(5) Uani 1.000000 . .
H11 H 0.3372(2) -0.06419(13) 0.47200(12) 0.0461(6) Uiso 1.000000 R .
C12 C 0.4898(2) -0.03540(12) 0.39208(11) 0.0308(4) Uani 1.000000 . .
H12 H 0.4957(2) 0.02020(12) 0.40434(11) 0.0370(5) Uiso 1.000000 R .
C13 C 0.59816(19) 0.08475(10) 0.25486(10) 0.0225(4) Uani 1.000000 . .
C14 C 0.4611(2) 0.07275(11) 0.21602(12) 0.0298(4) Uani 1.000000 . .
H14 H 0.4250(2) 0.01964(11) 0.20746(12) 0.0357(5) Uiso 1.000000 R .
C15 C 0.3771(2) 0.13786(12) 0.18984(13) 0.0368(5) Uani 1.000000 . .
H15 H 0.2831(2) 0.12952(12) 0.16406(13) 0.0442(6) Uiso 1.000000 R .
C16 C 0.4310(2) 0.21507(12) 0.20146(13) 0.0366(5) Uani 1.000000 . .
H16 H 0.3737(2) 0.25981(12) 0.18360(13) 0.0439(6) Uiso 1.000000 R .
C17 C 0.5679(2) 0.22748(11) 0.23894(12) 0.0334(5) Uani 1.000000 . .
H17 H 0.6048(2) 0.28064(11) 0.24608(12) 0.0400(5) Uiso 1.000000 R .
C18 C 0.6513(2) 0.16272(11) 0.26606(11) 0.0279(4) Uani 1.000000 . .
H18 H 0.7447(2) 0.17147(11) 0.29231(11) 0.0335(5) Uiso 1.000000 R .
C19 C 0.8296(7) 0.0322(3) 0.3557(4) 0.0260(11) Uani 0.832(6) . 1
C19A C 0.833(4) 0.0471(16) 0.3528(18) 0.016(5) Uiso 0.168(6) . 2
C20 C 0.9350(8) 0.0607(4) 0.3917(4) 0.0282(11) Uani 0.832(6) . 1
C20A C 0.916(4) 0.068(2) 0.400(2) 0.025(7) Uiso 0.168(6) . 2
C21 C 1.0618(4) 0.09854(18) 0.4322(2) 0.0287(7) Uani 0.832(6) . 1
H21 H 1.1323(4) 0.05534(18) 0.4503(2) 0.0344(9) Uiso 0.832(6) R 1
C21A C 1.0385(19) 0.1065(11) 0.4541(10) 0.026(4) Uiso 0.168(6) . 2
H21A H 1.0585(19) 0.0726(11) 0.5006(10) 0.031(5) Uiso 0.168(6) R 2
C22 C 1.0124(3) 0.1463(2) 0.50179(16) 0.0396(8) Uani 0.832(6) . 1
H22a H 0.9381(3) 0.1875(2) 0.48519(16) 0.0476(9) Uiso 0.832(6) R 1
H22b H 0.9635(3) 0.1097(2) 0.53814(16) 0.0476(9) Uiso 0.832(6) R 1
C22A C 0.9997(15) 0.1889(9) 0.4746(9) 0.040(4) Uiso 0.168(6) . 2
H22c H 0.9720(15) 0.2195(9) 0.4276(9) 0.048(4) Uiso 0.168(6) R 2
H22d H 0.9121(15) 0.1885(9) 0.5081(9) 0.048(4) Uiso 0.168(6) R 2
C23 C 1.1459(4) 0.1872(2) 0.54192(18) 0.0567(10) Uani 0.832(6) . 1
H23a H 1.1102(4) 0.2196(2) 0.58535(18) 0.0681(12) Uiso 0.832(6) R 1
H23b H 1.2153(4) 0.1457(2) 0.56286(18) 0.0681(12) Uiso 0.832(6) R 1
C23A C 1.127(2) 0.2279(14) 0.5145(13) 0.066(5) Uiso 0.168(6) . 2
H23c H 1.099(2) 0.2832(14) 0.5295(13) 0.079(7) Uiso 0.168(6) R 2
H23d H 1.155(2) 0.1975(14) 0.5616(13) 0.079(7) Uiso 0.168(6) R 2
C24 C 1.2295(4) 0.24128(19) 0.4879(2) 0.0433(9) Uani 0.832(6) . 1
H24a H 1.1640(4) 0.28662(19) 0.4717(2) 0.0520(10) Uiso 0.832(6) R 1
H24b H 1.3191(4) 0.26384(19) 0.5150(2) 0.0520(10) Uiso 0.832(6) R 1
C24A C 1.264(3) 0.2307(15) 0.4600(16) 0.063(7) Uiso 0.168(6) . 2
H24c H 1.235(3) 0.2605(15) 0.4127(16) 0.075(8) Uiso 0.168(6) R 2
H24d H 1.348(3) 0.2601(15) 0.4857(16) 0.075(8) Uiso 0.168(6) R 2
C25 C 1.2775(4) 0.1959(3) 0.4183(2) 0.0665(14) Uani 0.832(6) . 1
H25a H 1.3249(4) 0.2336(3) 0.3824(2) 0.0798(17) Uiso 0.832(6) R 1
H25b H 1.3533(4) 0.1551(3) 0.4340(2) 0.0798(17) Uiso 0.832(6) R 1
C25A C 1.3136(18) 0.1506(10) 0.4398(10) 0.047(4) Uiso 0.168(6) . 2
H25c H 1.4027(18) 0.1539(10) 0.4074(10) 0.056(5) Uiso 0.168(6) R 2
H25d H 1.3414(18) 0.1199(10) 0.4867(10) 0.056(5) Uiso 0.168(6) R 2
C26 C 1.1462(4) 0.1546(3) 0.37776(18) 0.0653(14) Uani 0.832(6) . 1
H26a H 1.1831(4) 0.1228(3) 0.33424(18) 0.0783(17) Uiso 0.832(6) R 1
H26b H 1.0760(4) 0.1958(3) 0.35687(18) 0.0783(17) Uiso 0.832(6) R 1
C26A C 1.1893(15) 0.1099(9) 0.3975(8) 0.033(3) Uiso 0.168(6) . 2
H26c H 1.2197(15) 0.0547(9) 0.3835(8) 0.039(4) Uiso 0.168(6) R 2
H26d H 1.1638(15) 0.1398(9) 0.3498(8) 0.039(4) Uiso 0.168(6) R 2
H1d H 0.983(2) 0.1072(12) 0.1968(12) 0.035(5) Uiso 1.000000 . .
H1e H 0.824(2) 0.1143(13) 0.1257(12) 0.044(6) Uiso 1.000000 . .
H1f H 1.016(3) 0.0910(13) 0.0956(13) 0.049(7) Uiso 1.000000 . .


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 1.6474(14) . ?
P1 C2 1.8301(19) . ?
P1 C5 1.8390(17) . ?
P1 B1 1.921(2) . ?
P2 N1 1.5639(15) . ?
P2 C7 1.8024(17) . ?
P2 C13 1.8081(18) . ?
P2 C19 1.746(7) . ?
P2 C19A 1.83(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.529(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(3) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C4 C5 1.529(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.527(3) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.387(3) . ?
C7 C12 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
B1 H1d 1.10(2) . ?
B1 H1e 1.12(2) . ?
B1 H1f 1.12(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.392(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.212(10) . ?
C19A C20A 1.14(6) . ?
C20 C21 1.458(8) . ?
C20A C21A 1.57(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(4) . ?
C21 C26 1.543(4) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.46(2) . ?
C21A C26A 1.69(2) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.523(4) . ?
C22A H22c 0.9900 . ?
C22A H22d 0.9900 . ?
C22A C23A 1.47(2) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.516(5) . ?
C23A H23c 0.9900 . ?
C23A H23d 0.9900 . ?
C23A C24A 1.57(3) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.503(5) . ?
C24A H24c 0.9900 . ?
C24A H24d 0.9900 . ?
C24A C25A 1.45(3) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.515(4) . ?
C25A H25c 0.9900 . ?
C25A H25d 0.9900 . ?
C25A C26A 1.48(2) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26A H26c 0.9900 . ?
C26A H26d 0.9900 . ?

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 104.49(8) . . ?
C5 P1 N1 105.31(8) . . ?
C5 P1 C2 105.14(8) . . ?
B1 P1 N1 117.59(9) . . ?
B1 P1 C2 111.78(10) . . ?
B1 P1 C5 111.53(9) . . ?
C7 P2 N1 107.77(8) . . ?
C13 P2 N1 118.08(8) . . ?
C13 P2 C7 105.87(8) . . ?
P2 N1 P1 129.89(9) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 P1 109.89(13) . . ?
H2 C2 P1 107.55(6) . . ?
H2 C2 C1 107.55(11) . . ?
C3 C2 P1 113.81(14) . . ?
C3 C2 C1 110.25(17) . . ?
C3 C2 H2 107.55(12) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 C4 H4a 109.5 . . ?
C5 C4 H4b 109.5 . . ?
C5 C4 H4c 109.5 . . ?
C4 C5 P1 111.33(12) . . ?
H5 C5 P1 107.74(6) . . ?
H5 C5 C4 107.74(10) . . ?
C6 C5 P1 110.49(12) . . ?
C6 C5 C4 111.61(15) . . ?
C6 C5 H5 107.74(10) . . ?
H6a C6 C5 109.5 . . ?
H6b C6 C5 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C5 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C8 C7 P2 120.03(14) . . ?
C12 C7 P2 120.05(14) . . ?
C12 C7 C8 119.89(16) . . ?
H8 C8 C7 120.09(11) . . ?
C9 C8 C7 119.82(19) . . ?
C9 C8 H8 120.09(12) . . ?
H9 C9 C8 120.12(12) . . ?
C10 C9 C8 119.77(19) . . ?
C10 C9 H9 120.12(12) . . ?
H1d B1 P1 107.4(10) . . ?
H1e B1 P1 106.4(11) . . ?
H1e B1 H1d 113.9(15) . . ?
H1f B1 P1 106.4(12) . . ?
H1f B1 H1d 110.7(15) . . ?
H1f B1 H1e 111.7(16) . . ?
H10 C10 C9 119.65(12) . . ?
C11 C10 C9 120.70(18) . . ?
C11 C10 H10 119.65(12) . . ?
H11 C11 C10 120.05(12) . . ?
C12 C11 C10 119.90(19) . . ?
C12 C11 H11 120.05(12) . . ?
C11 C12 C7 119.90(18) . . ?
H12 C12 C7 120.05(10) . . ?
H12 C12 C11 120.05(12) . . ?
C14 C13 P2 118.02(13) . . ?
C18 C13 P2 122.47(14) . . ?
C18 C13 C14 119.43(16) . . ?
H14 C14 C13 119.81(10) . . ?
C15 C14 C13 120.38(17) . . ?
C15 C14 H14 119.81(11) . . ?
H15 C15 C14 120.18(11) . . ?
C16 C15 C14 119.64(19) . . ?
C16 C15 H15 120.18(12) . . ?
H16 C16 C15 119.82(12) . . ?
C17 C16 C15 120.37(18) . . ?
C17 C16 H16 119.82(11) . . ?
H17 C17 C16 119.89(11) . . ?
C18 C17 C16 120.23(17) . . ?
C18 C17 H17 119.89(11) . . ?
C17 C18 C13 119.94(18) . . ?
H18 C18 C13 120.03(11) . . ?
H18 C18 C17 120.03(11) . . ?
C21 C20 C19 177.0(7) . . ?
C21A C20A C19A 171(4) . . ?
H21 C21 C20 108.4(3) . . ?
C22 C21 C20 111.8(4) . . ?
C22 C21 H21 108.37(18) . . ?
C26 C21 C20 110.3(4) . . ?
C26 C21 H21 108.4(2) . . ?
C26 C21 C22 109.5(2) . . ?
H21A C21A C20A 111.5(17) . . ?
C22A C21A C20A 111.5(18) . . ?
C22A C21A H21A 111.5(10) . . ?
C26A C21A C20A 102.4(16) . . ?
C26A C21A H21A 111.5(8) . . ?
C26A C21A C22A 108.0(13) . . ?
H22a C22 C21 109.44(18) . . ?
H22b C22 C21 109.44(18) . . ?
H22b C22 H22a 108.0 . . ?
C23 C22 C21 111.0(2) . . ?
C23 C22 H22a 109.4(2) . . ?
C23 C22 H22b 109.44(16) . . ?
H22c C22A C21A 109.6(10) . . ?
H22d C22A C21A 109.6(9) . . ?
H22d C22A H22c 108.1 . . ?
C23A C22A C21A 110.2(14) . . ?
C23A C22A H22c 109.6(11) . . ?
C23A C22A H22d 109.6(10) . . ?
H23a C23 C22 109.26(17) . . ?
H23b C23 C22 109.3(2) . . ?
H23b C23 H23a 107.9 . . ?
C24 C23 C22 111.8(2) . . ?
C24 C23 H23a 109.3(2) . . ?
C24 C23 H23b 109.3(2) . . ?
H23c C23A C22A 109.8(10) . . ?
H23d C23A C22A 109.8(11) . . ?
H23d C23A H23c 108.3 . . ?
C24A C23A C22A 109.3(17) . . ?
C24A C23A H23c 109.8(13) . . ?
C24A C23A H23d 109.8(13) . . ?
H24a C24 C23 109.4(2) . . ?
H24b C24 C23 109.38(16) . . ?
H24b C24 H24a 108.0 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24a 109.4(2) . . ?
C25 C24 H24b 109.38(17) . . ?
H24c C24A C23A 109.3(13) . . ?
H24d C24A C23A 109.3(13) . . ?
H24d C24A H24c 108.0 . . ?
C25A C24A C23A 111.6(18) . . ?
C25A C24A H24c 109.3(13) . . ?
C25A C24A H24d 109.3(12) . . ?
H25a C25 C24 109.3(2) . . ?
H25b C25 C24 109.3(2) . . ?
H25b C25 H25a 107.9 . . ?
C26 C25 C24 111.8(3) . . ?
C26 C25 H25a 109.3(2) . . ?
C26 C25 H25b 109.3(3) . . ?
H25c C25A C24A 110.1(12) . . ?
H25d C25A C24A 110.1(13) . . ?
H25d C25A H25c 108.4 . . ?
C26A C25A C24A 108.2(16) . . ?
C26A C25A H25c 110.1(8) . . ?
C26A C25A H25d 110.1(8) . . ?
C25 C26 C21 111.7(3) . . ?
H26a C26 C21 109.3(2) . . ?
H26a C26 C25 109.3(2) . . ?
H26b C26 C21 109.3(2) . . ?
H26b C26 C25 109.3(3) . . ?
H26b C26 H26a 107.9 . . ?
C25A C26A C21A 108.7(12) . . ?
H26c C26A C21A 109.9(8) . . ?
H26c C26A C25A 109.9(8) . . ?
H26d C26A C21A 109.9(8) . . ?
H26d C26A C25A 109.9(8) . . ?
H26d C26A H26c 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1476490'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 B N P2'
_chemical_formula_weight         391.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   9.7047(7)
_cell_length_b                   16.3976(9)
_cell_length_c                   15.2998(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.659(4)
_cell_angle_gamma                90
_cell_volume                     2344.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3287
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      23.26

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.659674
_exptl_absorpt_correction_T_max  0.745551
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  kappa
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5738
_diffrn_reflns_av_unetI/netI     0.1985
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5738
_reflns_number_gt                3064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²] 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         5738
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
P2 P 0.49879(11) 0.77521(5) 0.59120(7) 0.0162(2) Uani 1 1 d . . . . .
P1 P 0.31349(12) 0.64935(6) 0.58088(8) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.3401(3) 0.74132(16) 0.5459(2) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.5947(4) 0.69474(19) 0.6647(3) 0.0169(8) Uani 1 1 d . . . . .
C9 C 0.8275(4) 0.6546(2) 0.7793(3) 0.0204(9) Uani 1 1 d . . . . .
C22 C 0.4847(4) 0.8682(2) 0.6581(3) 0.0216(9) Uani 1 1 d . . . . .
C14 C 0.8113(4) 0.5699(2) 0.7831(3) 0.0240(10) Uani 1 1 d . . . . .
H14A H 0.7314 0.5441 0.7429 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7297(4) 0.7092(2) 0.7159(3) 0.0210(9) Uani 1 1 d . . . . .
H8A H 0.7661 0.7620 0.7098 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5854(4) 0.7967(2) 0.4983(3) 0.0213(9) Uani 1 1 d . . . . .
C16 C 0.4744(5) 0.8322(2) 0.4159(3) 0.0297(10) Uani 1 1 d . . . . .
H16A H 0.4413 0.8851 0.4321 0.045 Uiso 1 1 calc R U . . .
H16B H 0.5182 0.8394 0.3657 0.045 Uiso 1 1 calc R U . . .
H16C H 0.3930 0.7948 0.3973 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6341(4) 0.7143(2) 0.4701(3) 0.0282(10) Uani 1 1 d . . . . .
H17A H 0.5520 0.6773 0.4526 0.042 Uiso 1 1 calc R U . . .
H17B H 0.6745 0.7221 0.4185 0.042 Uiso 1 1 calc R U . . .
H17C H 0.7071 0.6908 0.5211 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4096(5) 0.9366(2) 0.5930(3) 0.0281(10) Uani 1 1 d . . . . .
H19A H 0.3197 0.9159 0.5533 0.042 Uiso 1 1 calc R U . . .
H19B H 0.3895 0.9827 0.6284 0.042 Uiso 1 1 calc R U . . .
H19C H 0.4721 0.9546 0.5560 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9474(4) 0.6883(2) 0.8405(3) 0.0314(11) Uani 1 1 d . . . . .
H10A H 0.9609 0.7456 0.8398 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9108(4) 0.5237(2) 0.8449(3) 0.0306(11) Uani 1 1 d . . . . .
H13A H 0.8981 0.4664 0.8462 0.037 Uiso 1 1 calc R U . . .
C12 C 1.0280(5) 0.5587(2) 0.9046(3) 0.0304(11) Uani 1 1 d . . . . .
H12A H 1.0948 0.5260 0.9472 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3880(5) 0.8457(2) 0.7185(3) 0.0342(11) Uani 1 1 d . . . . .
H20A H 0.2969 0.8245 0.6808 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4350 0.8040 0.7623 0.051 Uiso 1 1 calc R U . . .
H20C H 0.3701 0.8943 0.7511 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6247(5) 0.9009(2) 0.7197(3) 0.0359(11) Uani 1 1 d . . . . .
H21A H 0.6892 0.9159 0.6829 0.054 Uiso 1 1 calc R U . . .
H21B H 0.6049 0.9490 0.7523 0.054 Uiso 1 1 calc R U . . .
H21C H 0.6698 0.8587 0.7635 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7159(4) 0.8531(2) 0.5252(3) 0.0282(10) Uani 1 1 d . . . . .
H15A H 0.6869 0.9063 0.5435 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7884 0.8289 0.5760 0.042 Uiso 1 1 calc R U . . .
H15C H 0.7559 0.8602 0.4733 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0470(5) 0.6423(3) 0.9018(3) 0.0345(11) Uani 1 1 d . . . . .
H11A H 1.1279 0.6676 0.9417 0.041 Uiso 1 1 calc R U . . .
B1 B 0.4976(5) 0.6134(2) 0.6553(3) 0.0215(11) Uani 1 1 d . . . . .
C5 C 0.1774(5) 0.6570(3) 0.6448(4) 0.0572(17) Uani 1 1 d . . . . .
H5A H 0.2261 0.6894 0.6998 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1384(6) 0.5798(3) 0.6826(4) 0.074(2) Uani 1 1 d . . . . .
H6A H 0.2256 0.5494 0.7120 0.111 Uiso 1 1 calc R U . . .
H6B H 0.0856 0.5921 0.7273 0.111 Uiso 1 1 calc R U . . .
H6C H 0.0783 0.5468 0.6335 0.111 Uiso 1 1 calc R U . . .
C4 C 0.0504(5) 0.7096(3) 0.5973(5) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.0847 0.7592 0.5743 0.117 Uiso 1 1 calc R U . . .
H4B H -0.0114 0.6791 0.5466 0.117 Uiso 1 1 calc R U . . .
H4C H -0.0040 0.7243 0.6404 0.117 Uiso 1 1 calc R U . . .
C2 C 0.2704(9) 0.5811(4) 0.4724(6) 0.0169(17) Uiso 0.5 1 d . . P A 1
H2A H 0.3590 0.5809 0.4509 0.020 Uiso 0.5 1 calc R U P A 1
C3 C 0.2423(13) 0.4942(8) 0.4907(10) 0.033(4) Uiso 0.5 1 d . . P A 1
H3A H 0.3202 0.4737 0.5409 0.049 Uiso 0.5 1 calc R U P A 1
H3B H 0.1517 0.4902 0.5071 0.049 Uiso 0.5 1 calc R U P A 1
H3C H 0.2367 0.4615 0.4362 0.049 Uiso 0.5 1 calc R U P A 1
C1 C 0.1513(11) 0.6172(5) 0.3938(6) 0.037(2) Uiso 0.5 1 d . . P A 1
H1B H 0.1737 0.6741 0.3840 0.056 Uiso 0.5 1 calc R U P A 1
H1C H 0.1447 0.5857 0.3383 0.056 Uiso 0.5 1 calc R U P A 1
H1D H 0.0597 0.6145 0.4092 0.056 Uiso 0.5 1 calc R U P A 1
C2A C 0.2129(11) 0.5909(5) 0.4921(6) 0.030(2) Uiso 0.5 1 d . . P A 2
H2AA H 0.1100 0.6020 0.4880 0.036 Uiso 0.5 1 calc R U P A 2
C3A C 0.2379(14) 0.4979(8) 0.5115(10) 0.037(4) Uiso 0.5 1 d . . P A 2
H3AA H 0.2217 0.4848 0.5704 0.056 Uiso 0.5 1 calc R U P A 2
H3AB H 0.1712 0.4665 0.4638 0.056 Uiso 0.5 1 calc R U P A 2
H3AC H 0.3364 0.4838 0.5124 0.056 Uiso 0.5 1 calc R U P A 2
C1A C 0.2363(12) 0.6147(5) 0.4022(7) 0.040(2) Uiso 0.5 1 d . . P A 2
H1AA H 0.2196 0.6734 0.3926 0.060 Uiso 0.5 1 calc R U P A 2
H1AB H 0.3348 0.6018 0.4021 0.060 Uiso 0.5 1 calc R U P A 2
H1AC H 0.1696 0.5845 0.3534 0.060 Uiso 0.5 1 calc R U P A 2
H1 H 0.495(4) 0.5882(19) 0.720(2) 0.021(10) Uiso 1 1 d . . . . .
H2 H 0.538(5) 0.565(2) 0.616(3) 0.053(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N1 1.608(3) . ?
P2 C7 1.818(4) . ?
P2 C22 1.862(3) . ?
P2 C18 1.870(4) . ?
P1 N1 1.644(3) . ?
P1 C2A 1.732(9) . ?
P1 C5 1.847(5) . ?
P1 B1 1.933(5) . ?
P1 C2 1.951(8) . ?
C7 C8 1.354(5) . ?
C7 B1 1.617(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.400(5) . ?
C9 C8 1.465(5) . ?
C22 C21 1.526(6) . ?
C22 C20 1.529(5) . ?
C22 C19 1.546(5) . ?
C14 C13 1.381(6) . ?
C14 H14A 0.9500 . ?
C8 H8A 0.9500 . ?
C18 C17 1.531(5) . ?
C18 C15 1.532(5) . ?
C18 C16 1.535(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 C11 1.375(6) . ?
C10 H10A 0.9500 . ?
C13 C12 1.377(6) . ?
C13 H13A 0.9500 . ?
C12 C11 1.385(6) . ?
C12 H12A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9500 . ?
B1 H1 1.08(3) . ?
B1 H2 1.13(4) . ?
C5 C6 1.483(6) . ?
C5 C4 1.519(6) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 C3 1.492(14) . ?
C2 C1 1.543(12) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2A C1A 1.504(13) . ?
C2A C3A 1.560(15) . ?
C2A H2AA 1.0000 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P2 C7 106.64(16) . . ?
N1 P2 C22 108.41(17) . . ?
C7 P2 C22 110.83(17) . . ?
N1 P2 C18 108.21(17) . . ?
C7 P2 C18 110.28(17) . . ?
C22 P2 C18 112.25(16) . . ?
N1 P1 C2A 110.9(3) . . ?
N1 P1 C5 107.92(18) . . ?
C2A P1 C5 96.9(4) . . ?
N1 P1 B1 105.68(17) . . ?
C2A P1 B1 121.9(3) . . ?
C5 P1 B1 112.8(2) . . ?
N1 P1 C2 105.4(2) . . ?
C5 P1 C2 118.0(3) . . ?
B1 P1 C2 106.1(3) . . ?
P2 N1 P1 113.15(18) . . ?
C8 C7 B1 130.2(3) . . ?
C8 C7 P2 119.0(3) . . ?
B1 C7 P2 110.8(3) . . ?
C10 C9 C14 116.5(4) . . ?
C10 C9 C8 118.5(3) . . ?
C14 C9 C8 125.0(4) . . ?
C21 C22 C20 107.5(3) . . ?
C21 C22 C19 109.2(3) . . ?
C20 C22 C19 107.8(3) . . ?
C21 C22 P2 116.2(3) . . ?
C20 C22 P2 106.5(2) . . ?
C19 C22 P2 109.4(3) . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
C7 C8 C9 129.0(3) . . ?
C7 C8 H8A 115.5 . . ?
C9 C8 H8A 115.5 . . ?
C17 C18 C15 108.2(3) . . ?
C17 C18 C16 107.8(3) . . ?
C15 C18 C16 109.7(3) . . ?
C17 C18 P2 106.5(2) . . ?
C15 C18 P2 114.7(3) . . ?
C16 C18 P2 109.6(3) . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C19 H19A 109.5 . . ?
C22 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C22 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C10 C9 123.1(4) . . ?
C11 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C15 H15A 109.5 . . ?
C18 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C18 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C7 B1 P1 103.0(3) . . ?
C7 B1 H1 113.0(19) . . ?
P1 B1 H1 114.2(19) . . ?
C7 B1 H2 111(2) . . ?
P1 B1 H2 107(2) . . ?
H1 B1 H2 108(3) . . ?
C6 C5 C4 114.3(4) . . ?
C6 C5 P1 116.3(3) . . ?
C4 C5 P1 112.9(3) . . ?
C6 C5 H5A 103.8 . . ?
C4 C5 H5A 103.8 . . ?
P1 C5 H5A 103.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C2 C1 112.1(8) . . ?
C3 C2 P1 113.3(7) . . ?
C1 C2 P1 112.8(5) . . ?
C3 C2 H2A 106.0 . . ?
C1 C2 H2A 106.0 . . ?
P1 C2 H2A 106.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C1A C2A C3A 112.0(9) . . ?
C1A C2A P1 112.4(6) . . ?
C3A C2A P1 111.5(7) . . ?
C1A C2A H2AA 106.9 . . ?
C3A C2A H2AA 106.9 . . ?
P1 C2A H2AA 106.9 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_LF005_0m
_database_code_depnum_ccdc_archive 'CCDC 1476491'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H44 B N P2'
_chemical_formula_sum            'C20 H44 B N P2'
_chemical_formula_weight         371.35
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.8873(4)
_cell_length_b                   9.6687(5)
_cell_length_c                   15.5632(8)
_cell_angle_alpha                85.608(2)
_cell_angle_beta                 88.203(2)
_cell_angle_gamma                65.678(2)
_cell_volume                     1215.05(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0444 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9631.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.0149
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             412.5196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20822
_diffrn_reflns_theta_full        27.5308
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4675
_reflns_number_total             5573
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.3743
_refine_diff_density_min         -0.3420
_refine_diff_density_rms         0.0519
_refine_ls_d_res_high            0.7688
_refine_ls_d_res_low             8.7890
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.0354
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0889
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c),
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,
 H18c), C19(H19a,H19b,H19c)
;
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_refinement_flags_posn
P1 P 0.64468(4) 1.03556(3) 0.74107(2) 0.01604(9) Uani 1.000000 .
P2 P 0.91433(4) 0.73285(3) 0.70141(2) 0.01527(8) Uani 1.000000 .
N1 N 0.75073(13) 0.88021(11) 0.69397(7) 0.0172(2) Uani 1.000000 .
C30 C 1.01859(16) 0.69165(14) 0.80065(9) 0.0209(3) Uani 1.000000 .
C1 C 0.36440(19) 1.13086(18) 0.84920(10) 0.0354(4) Uani 1.000000 .
H1a H 0.3063(9) 1.1010(3) 0.8966(5) 0.0531(6) Uiso 1.000000 GR
H1b H 0.4024(2) 1.2053(6) 0.8683(7) 0.0531(6) Uiso 1.000000 GR
H1c H 0.2893(7) 1.1762(8) 0.8001(2) 0.0531(6) Uiso 1.000000 GR
C2 C 0.51321(16) 0.99036(15) 0.82205(8) 0.0213(3) Uani 1.000000 .
H2 H 0.47039(16) 0.92202(15) 0.79625(8) 0.0256(3) Uiso 1.000000 R
C3 C 1.08606(16) 0.68177(14) 0.86770(9) 0.0211(3) Uani 1.000000 .
C4 C 1.16700(16) 0.67738(16) 0.94980(9) 0.0238(3) Uani 1.000000 .
C5 C 1.2810(2) 0.51261(18) 0.97809(11) 0.0377(4) Uani 1.000000 .
H5a H 1.2154(3) 0.4526(4) 0.9881(7) 0.0565(6) Uiso 1.000000 GR
H5b H 1.3627(9) 0.4693(5) 0.9329(3) 0.0565(6) Uiso 1.000000 GR
H5c H 1.3379(11) 0.5106(2) 1.0314(4) 0.0565(6) Uiso 1.000000 GR
C6 C 1.0342(2) 0.7448(2) 1.01814(10) 0.0404(4) Uani 1.000000 .
H6a H 0.9594(9) 0.8486(5) 0.9983(4) 0.0606(6) Uiso 1.000000 GR
H6b H 0.9714(10) 0.6821(8) 1.0277(6) 0.0606(6) Uiso 1.000000 GR
H6c H 1.0867(2) 0.7468(13) 1.0722(2) 0.0606(6) Uiso 1.000000 GR
C7 C 0.61722(18) 0.90304(16) 0.90091(9) 0.0273(3) Uani 1.000000 .
H7a H 0.6533(11) 0.9703(4) 0.9302(4) 0.0410(5) Uiso 1.000000 GR
H7b H 0.5509(4) 0.8673(10) 0.9405(3) 0.0410(5) Uiso 1.000000 GR
H7c H 0.7141(7) 0.8156(7) 0.88247(11) 0.0410(5) Uiso 1.000000 GR
C8 C 0.49980(16) 1.15769(15) 0.65724(9) 0.0230(3) Uani 1.000000 .
H8 H 0.42263(16) 1.25182(15) 0.68413(9) 0.0276(3) Uiso 1.000000 R
C9 C 0.5920(2) 1.20623(18) 0.58462(10) 0.0374(4) Uani 1.000000 .
H9a H 0.6657(11) 1.1166(3) 0.5555(5) 0.0561(6) Uiso 1.000000 GR
H9b H 0.5121(2) 1.2785(10) 0.5431(4) 0.0561(6) Uiso 1.000000 GR
H9c H 0.6571(12) 1.2547(12) 0.60882(14) 0.0561(6) Uiso 1.000000 GR
C10 C 0.39584(19) 1.08350(18) 0.62126(10) 0.0337(3) Uani 1.000000 .
H10a H 0.3237(10) 1.1518(6) 0.5756(5) 0.0505(5) Uiso 1.000000 GR
H10b H 0.46860(19) 0.9874(6) 0.5976(7) 0.0505(5) Uiso 1.000000 GR
H10c H 0.3284(10) 1.0636(12) 0.66747(19) 0.0505(5) Uiso 1.000000 GR
C11 C 1.07194(16) 0.74794(15) 0.62458(9) 0.0232(3) Uani 1.000000 .
C12 C 1.0057(2) 0.7749(2) 0.53270(10) 0.0373(4) Uani 1.000000 .
H12a H 0.8941(6) 0.8565(9) 0.53050(18) 0.0559(6) Uiso 1.000000 GR
H12b H 1.0782(8) 0.8041(13) 0.49385(15) 0.0559(6) Uiso 1.000000 GR
H12c H 1.0022(14) 0.6813(4) 0.5148(3) 0.0559(6) Uiso 1.000000 GR
C13 C 1.23936(19) 0.6102(2) 0.63120(12) 0.0441(4) Uani 1.000000 .
H13a H 1.2290(4) 0.5223(4) 0.6091(8) 0.0661(7) Uiso 1.000000 GR
H13b H 1.3215(4) 0.6337(6) 0.5971(7) 0.0661(7) Uiso 1.000000 GR
H13c H 1.2745(8) 0.5866(9) 0.69161(16) 0.0661(7) Uiso 1.000000 GR
C14 C 1.0961(2) 0.88884(19) 0.64762(11) 0.0380(4) Uani 1.000000 .
H14a H 1.1745(12) 0.9062(8) 0.6073(5) 0.0570(6) Uiso 1.000000 GR
H14b H 0.9899(3) 0.9778(3) 0.6439(8) 0.0570(6) Uiso 1.000000 GR
H14c H 1.1393(14) 0.8727(6) 0.7064(3) 0.0570(6) Uiso 1.000000 GR
C15 C 0.86235(16) 0.56811(14) 0.69024(9) 0.0218(3) Uani 1.000000 .
C16 C 0.7560(2) 0.56225(19) 0.76845(11) 0.0404(4) Uani 1.000000 .
H16a H 0.7240(13) 0.4771(9) 0.7654(4) 0.0606(6) Uiso 1.000000 GR
H16b H 0.8192(6) 0.5481(14) 0.82135(11) 0.0606(6) Uiso 1.000000 GR
H16c H 0.6567(8) 0.6577(6) 0.7687(4) 0.0606(6) Uiso 1.000000 GR
C17 C 1.0148(2) 0.41753(17) 0.68899(14) 0.0464(5) Uani 1.000000 .
H17a H 1.0862(8) 0.4074(7) 0.7380(5) 0.0695(7) Uiso 1.000000 GR
H17b H 0.9805(2) 0.33303(18) 0.6931(9) 0.0695(7) Uiso 1.000000 GR
H17c H 1.0756(9) 0.4155(7) 0.6351(4) 0.0695(7) Uiso 1.000000 GR
C18 C 0.7584(2) 0.59427(19) 0.60899(11) 0.0398(4) Uani 1.000000 .
H18a H 0.7197(13) 0.5131(8) 0.6075(4) 0.0598(6) Uiso 1.000000 GR
H18b H 0.6632(8) 0.6928(6) 0.6096(4) 0.0598(6) Uiso 1.000000 GR
H18c H 0.8258(5) 0.5936(14) 0.55785(11) 0.0598(6) Uiso 1.000000 GR
C19 C 1.2681(2) 0.7730(2) 0.93585(11) 0.0420(4) Uani 1.000000 .
H19a H 1.3551(10) 0.7276(8) 0.8934(6) 0.0631(6) Uiso 1.000000 GR
H19b H 1.1956(4) 0.8768(4) 0.9147(8) 0.0631(6) Uiso 1.000000 GR
H19c H 1.3182(12) 0.7758(12) 0.9905(2) 0.0631(6) Uiso 1.000000 GR
B1 B 0.7582(2) 1.1413(2) 0.79071(13) 0.0324(4) Uani 1.000000 .
H1d H 0.659(2) 1.241(2) 0.8210(13) 0.056(6) Uiso 1.000000 .
H1e H 0.847(2) 1.059(2) 0.8380(12) 0.053(6) Uiso 1.000000 .
H1f H 0.818(2) 1.182(2) 0.7367(13) 0.052(5) Uiso 1.000000 .


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 1.6250(10) . ?
P1 C2 1.8408(13) . ?
P1 C8 1.8361(13) . ?
P1 B1 1.9187(17) . ?
P2 N1 1.5609(10) . ?
P2 C30 1.7591(13) . ?
P2 C11 1.8572(13) . ?
P2 C15 1.8532(13) . ?
C30 C3 1.1976(19) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.5317(19) . ?
C2 H2 1.0000 . ?
C2 C7 1.5308(18) . ?
C3 C4 1.4752(18) . ?
C4 C5 1.533(2) . ?
C4 C6 1.531(2) . ?
C4 C19 1.533(2) . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.5318(19) . ?
C8 C10 1.524(2) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 C12 1.526(2) . ?
C11 C13 1.5345(19) . ?
C11 C14 1.533(2) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 C16 1.530(2) . ?
C15 C17 1.5277(19) . ?
C15 C18 1.532(2) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
B1 H1d 1.13(2) . ?
B1 H1e 1.109(19) . ?
B1 H1f 1.110(19) . ?

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 106.94(6) . . ?
C8 P1 N1 103.59(6) . . ?
C8 P1 C2 104.35(6) . . ?
B1 P1 N1 119.28(7) . . ?
B1 P1 C2 110.59(8) . . ?
B1 P1 C8 110.89(7) . . ?
C30 P2 N1 116.22(6) . . ?
C11 P2 N1 110.99(6) . . ?
C11 P2 C30 102.27(6) . . ?
C15 P2 N1 107.92(6) . . ?
C15 P2 C30 104.29(6) . . ?
C15 P2 C11 115.19(6) . . ?
P2 N1 P1 142.40(7) . . ?
C3 C30 P2 172.11(12) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 P1 113.36(10) . . ?
H2 C2 P1 107.82(4) . . ?
H2 C2 C1 107.82(9) . . ?
C7 C2 P1 109.59(9) . . ?
C7 C2 C1 110.26(11) . . ?
C7 C2 H2 107.82(8) . . ?
C4 C3 C30 177.30(14) . . ?
C5 C4 C3 109.71(12) . . ?
C6 C4 C3 108.94(11) . . ?
C6 C4 C5 110.18(13) . . ?
C19 C4 C3 108.30(12) . . ?
C19 C4 C5 109.87(13) . . ?
C19 C4 C6 109.80(13) . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C4 109.5 . . ?
H6b C6 C4 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C4 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 C2 109.5 . . ?
H7b C7 C2 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C2 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H8 C8 P1 107.55(4) . . ?
C9 C8 P1 110.53(10) . . ?
C9 C8 H8 107.55(8) . . ?
C10 C8 P1 112.83(9) . . ?
C10 C8 H8 107.55(8) . . ?
C10 C8 C9 110.60(13) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C8 109.5 . . ?
H10b C10 C8 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C8 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C12 C11 P2 109.74(10) . . ?
C13 C11 P2 114.01(10) . . ?
C13 C11 C12 110.19(13) . . ?
C14 C11 P2 105.41(9) . . ?
C14 C11 C12 108.70(13) . . ?
C14 C11 C13 108.57(13) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C16 C15 P2 106.10(9) . . ?
C17 C15 P2 112.85(10) . . ?
C17 C15 C16 109.24(13) . . ?
C18 C15 P2 110.10(9) . . ?
C18 C15 C16 108.05(13) . . ?
C18 C15 C17 110.32(13) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C15 109.5 . . ?
H18b C18 C15 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C15 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C4 109.5 . . ?
H19b C19 C4 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C4 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H1d B1 P1 105.2(10) . . ?
H1e B1 P1 106.6(10) . . ?
H1e B1 H1d 113.6(14) . . ?
H1f B1 P1 106.8(10) . . ?
H1f B1 H1d 110.5(14) . . ?
H1f B1 H1e 113.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LF001_0ma
_database_code_depnum_ccdc_archive 'CCDC 1476492'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H32 B N P2'
_chemical_formula_sum            'C26 H32 B N P2'
_chemical_formula_weight         431.32
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.1910(12)
_cell_length_b                   9.0756(8)
_cell_length_c                   17.2932(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.777(4)
_cell_angle_gamma                90
_cell_volume                     2505.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0746 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.9372.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             921.1055
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40452
_diffrn_reflns_theta_full        27.5249
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      149.69
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                3823
_reflns_number_total             5713
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.5310
_refine_diff_density_min         -0.4996
_refine_diff_density_rms         0.1148
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             9.6694
_refine_ls_goodness_of_fit_ref   1.0222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.0222
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.8671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1100
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C2(H2)
2.b Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C1(H1d,H1e,H1f), C3(H3a,H3b,H3c), C6(H6a,H6b,H6c)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C23(H23), C22(H22), C18(H18), C25(H25), C26(H26), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C15(H15), C14(H14)
;
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_refinement_flags_posn
P2 P 0.72436(3) 0.15975(6) 0.01026(3) 0.01651(14) Uani 1.000000 .
P1 P 0.86872(3) 0.35466(6) 0.05174(3) 0.01867(14) Uani 1.000000 .
C17 C 0.69900(15) 0.0080(3) -0.22127(14) 0.0294(6) Uani 1.000000 .
H17 H 0.67302(15) 0.0385(3) -0.27762(14) 0.0353(7) Uiso 1.000000 R
N1 N 0.80591(10) 0.23523(18) 0.07198(10) 0.0190(4) Uani 1.000000 .
C24 C 0.46188(16) 0.7748(3) -0.17350(15) 0.0363(6) Uani 1.000000 .
H24 H 0.43252(16) 0.8632(3) -0.19585(15) 0.0436(7) Uiso 1.000000 R
C23 C 0.42576(15) 0.6705(3) -0.13935(14) 0.0310(6) Uani 1.000000 .
H23 H 0.37147(15) 0.6871(3) -0.13864(14) 0.0371(7) Uiso 1.000000 R
C22 C 0.46837(14) 0.5409(2) -0.10590(14) 0.0255(5) Uani 1.000000 .
H22 H 0.44328(14) 0.4693(2) -0.08243(14) 0.0306(6) Uiso 1.000000 R
C21 C 0.54845(13) 0.5166(2) -0.10703(13) 0.0218(5) Uani 1.000000 .
C20 C 0.59631(13) 0.3871(2) -0.07039(13) 0.0212(5) Uani 1.000000 .
C19 C 0.64137(13) 0.2838(2) -0.03925(13) 0.0206(5) Uani 1.000000 .
C13 C 0.73038(12) 0.0503(2) -0.07500(13) 0.0178(5) Uani 1.000000 .
C18 C 0.69317(14) 0.0955(2) -0.15752(13) 0.0244(5) Uani 1.000000 .
H18 H 0.66368(14) 0.1863(2) -0.17039(13) 0.0293(6) Uiso 1.000000 R
C4 C 0.92918(15) 0.6372(2) 0.10759(15) 0.0324(6) Uani 1.000000 .
H4a H 0.98549(15) 0.5945(2) 0.12555(15) 0.0485(9) Uiso 1.000000 R
H4b H 0.91228(15) 0.6715(2) 0.04995(15) 0.0485(9) Uiso 1.000000 R
H4c H 0.92938(15) 0.7204(2) 0.14376(15) 0.0485(9) Uiso 1.000000 R
C5 C 0.86701(14) 0.5195(2) 0.11312(14) 0.0241(5) Uani 1.000000 .
H5 H 0.88431(14) 0.4891(2) 0.17273(14) 0.0289(6) Uiso 1.000000 R
C25 C 0.54093(16) 0.7513(3) -0.17536(16) 0.0391(6) Uani 1.000000 .
H25 H 0.56544(16) 0.8231(3) -0.19928(16) 0.0469(8) Uiso 1.000000 R
C26 C 0.58415(14) 0.6226(2) -0.14223(14) 0.0300(6) Uani 1.000000 .
H26 H 0.63828(14) 0.6067(2) -0.14351(14) 0.0360(7) Uiso 1.000000 R
C7 C 0.68648(12) 0.0350(2) 0.06972(13) 0.0184(5) Uani 1.000000 .
C8 C 0.73063(13) 0.0153(2) 0.15487(13) 0.0235(5) Uani 1.000000 .
H8 H 0.78065(13) 0.0691(2) 0.18272(13) 0.0282(6) Uiso 1.000000 R
C9 C 0.70056(15) -0.0844(3) 0.19881(14) 0.0296(6) Uani 1.000000 .
H9 H 0.73002(15) -0.0978(3) 0.25688(14) 0.0355(7) Uiso 1.000000 R
C10 C 0.62816(15) -0.1633(3) 0.15811(15) 0.0305(6) Uani 1.000000 .
H10 H 0.60825(15) -0.2311(3) 0.18836(15) 0.0366(7) Uiso 1.000000 R
C11 C 0.58439(14) -0.1443(3) 0.07359(15) 0.0309(6) Uani 1.000000 .
H11 H 0.53449(14) -0.1986(3) 0.04604(15) 0.0370(7) Uiso 1.000000 R
C12 C 0.61358(13) -0.0458(2) 0.02922(14) 0.0244(5) Uani 1.000000 .
H12 H 0.58387(13) -0.0334(2) -0.02889(14) 0.0292(6) Uiso 1.000000 R
B1 B 0.84511(18) 0.4034(3) -0.06322(17) 0.0266(6) Uani 1.000000 .
C2 C 0.97371(13) 0.2757(3) 0.10270(14) 0.0260(5) Uani 1.000000 .
H2 H 1.01524(13) 0.3496(3) 0.09877(14) 0.0312(6) Uiso 1.000000 R
C1 C 0.98206(15) 0.1369(3) 0.05573(16) 0.0382(6) Uani 1.000000 .
H1d H 0.96780(15) 0.1607(3) -0.00322(16) 0.0573(10) Uiso 1.000000 R
H1e H 1.03981(15) 0.1006(3) 0.07947(16) 0.0573(10) Uiso 1.000000 R
H1f H 0.94389(15) 0.0607(3) 0.06094(16) 0.0573(10) Uiso 1.000000 R
C3 C 0.99586(15) 0.2399(3) 0.19494(15) 0.0390(6) Uani 1.000000 .
H3a H 0.99040(15) 0.3290(3) 0.22453(15) 0.0585(10) Uiso 1.000000 R
H3b H 0.95771(15) 0.1639(3) 0.20040(15) 0.0585(10) Uiso 1.000000 R
H3c H 1.05364(15) 0.2038(3) 0.21893(15) 0.0585(10) Uiso 1.000000 R
C6 C 0.77800(14) 0.5835(3) 0.08527(15) 0.0326(6) Uani 1.000000 .
H6a H 0.73932(14) 0.5071(3) 0.08920(15) 0.0489(9) Uiso 1.000000 R
H6b H 0.77752(14) 0.6665(3) 0.12134(15) 0.0489(9) Uiso 1.000000 R
H6c H 0.76042(14) 0.6176(3) 0.02753(15) 0.0489(9) Uiso 1.000000 R
C16 C 0.74292(15) -0.1238(3) -0.20221(15) 0.0309(6) Uani 1.000000 .
H16 H 0.74706(15) -0.1835(3) -0.24566(15) 0.0371(7) Uiso 1.000000 R
C15 C 0.78084(14) -0.1690(3) -0.11997(14) 0.0292(5) Uani 1.000000 .
H15 H 0.81106(14) -0.2591(3) -0.10721(14) 0.0351(7) Uiso 1.000000 R
C14 C 0.77452(13) -0.0823(2) -0.05636(14) 0.0242(5) Uani 1.000000 .
H14 H 0.80029(13) -0.1133(2) -0.00009(14) 0.0291(6) Uiso 1.000000 R
H1a H 0.8948(14) 0.487(3) -0.0619(14) 0.040(7) Uiso 1.000000 .
H1b H 0.8512(14) 0.298(3) -0.0940(15) 0.044(7) Uiso 1.000000 .
H1c H 0.7805(15) 0.454(2) -0.0883(14) 0.039(7) Uiso 1.000000 .


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
P2 N1 1.5696(18) . ?
P2 C19 1.769(2) . ?
P2 C13 1.812(2) . ?
P2 C7 1.806(2) . ?
P1 N1 1.6565(17) . ?
P1 C5 1.841(2) . ?
P1 B1 1.927(3) . ?
P1 C2 1.835(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C16 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C24 C25 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(3) . ?
C21 C20 1.440(3) . ?
C21 C26 1.397(3) . ?
C20 C19 1.208(3) . ?
C13 C18 1.391(3) . ?
C13 C14 1.395(3) . ?
C18 H18 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C4 C5 1.539(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
B1 H1a 1.13(2) . ?
B1 H1b 1.12(2) . ?
B1 H1c 1.13(2) . ?
C2 H2 1.0000 . ?
C2 C1 1.535(3) . ?
C2 C3 1.531(3) . ?
C1 H1d 0.9800 . ?
C1 H1e 0.9800 . ?
C1 H1f 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(3) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 P2 N1 114.07(10) . . ?
C13 P2 N1 119.10(9) . . ?
C13 P2 C19 103.54(10) . . ?
C7 P2 N1 107.83(9) . . ?
C7 P2 C19 106.15(9) . . ?
C7 P2 C13 105.14(9) . . ?
C5 P1 N1 105.00(9) . . ?
B1 P1 N1 117.63(10) . . ?
B1 P1 C5 111.47(12) . . ?
C2 P1 N1 104.20(9) . . ?
C2 P1 C5 105.28(10) . . ?
C2 P1 B1 112.22(11) . . ?
C18 C17 H17 120.13(14) . . ?
C16 C17 H17 120.13(13) . . ?
C16 C17 C18 119.7(2) . . ?
P1 N1 P2 129.02(11) . . ?
C23 C24 H24 119.86(14) . . ?
C25 C24 H24 119.86(14) . . ?
C25 C24 C23 120.3(2) . . ?
H23 C23 C24 119.79(14) . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.79(13) . . ?
H22 C22 C23 120.17(13) . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.17(13) . . ?
C20 C21 C22 121.74(19) . . ?
C26 C21 C22 119.4(2) . . ?
C26 C21 C20 118.85(19) . . ?
C19 C20 C21 175.5(2) . . ?
C20 C19 P2 168.01(19) . . ?
C18 C13 P2 122.00(16) . . ?
C14 C13 P2 118.36(16) . . ?
C14 C13 C18 119.64(19) . . ?
C13 C18 C17 120.3(2) . . ?
H18 C18 C17 119.87(14) . . ?
H18 C18 C13 119.87(12) . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 C4 H4a 109.5 . . ?
C5 C4 H4b 109.5 . . ?
C5 C4 H4c 109.5 . . ?
C4 C5 P1 111.60(14) . . ?
H5 C5 P1 107.93(7) . . ?
H5 C5 C4 107.93(13) . . ?
C6 C5 P1 110.68(15) . . ?
C6 C5 C4 110.62(19) . . ?
C6 C5 H5 107.93(12) . . ?
H25 C25 C24 120.04(14) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.04(14) . . ?
C25 C26 C21 120.3(2) . . ?
H26 C26 C21 119.84(13) . . ?
H26 C26 C25 119.84(14) . . ?
C8 C7 P2 120.76(16) . . ?
C12 C7 P2 119.35(16) . . ?
C12 C7 C8 119.87(19) . . ?
H8 C8 C7 120.32(12) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.32(14) . . ?
H9 C9 C8 119.88(14) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.88(13) . . ?
H10 C10 C9 119.74(13) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.74(13) . . ?
H11 C11 C10 120.08(13) . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.08(14) . . ?
C11 C12 C7 120.2(2) . . ?
H12 C12 C7 119.91(12) . . ?
H12 C12 C11 119.91(14) . . ?
H1a B1 P1 105.3(12) . . ?
H1b B1 P1 105.8(12) . . ?
H1b B1 H1a 112.2(16) . . ?
H1c B1 P1 106.9(11) . . ?
H1c B1 H1a 111.3(16) . . ?
H1c B1 H1b 114.7(17) . . ?
H2 C2 P1 107.79(7) . . ?
C1 C2 P1 109.56(16) . . ?
C1 C2 H2 107.79(12) . . ?
C3 C2 P1 113.79(14) . . ?
C3 C2 H2 107.79(12) . . ?
C3 C2 C1 109.9(2) . . ?
H1d C1 C2 109.5 . . ?
H1e C1 C2 109.5 . . ?
H1e C1 H1d 109.5 . . ?
H1f C1 C2 109.5 . . ?
H1f C1 H1d 109.5 . . ?
H1f C1 H1e 109.5 . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H6a C6 C5 109.5 . . ?
H6b C6 C5 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C5 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H16 C16 C17 119.82(13) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.82(13) . . ?
H15 C15 C16 120.05(13) . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.05(14) . . ?
C15 C14 C13 120.1(2) . . ?
H14 C14 C13 119.95(12) . . ?
H14 C14 C15 119.95(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_LF006_0m
_database_code_depnum_ccdc_archive 'CCDC 1476493'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H46 B N P2'
_chemical_formula_sum            'C22 H46 B N P2'
_chemical_formula_weight         397.39
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.3977(8)
_cell_length_b                   9.8974(8)
_cell_length_c                   17.1444(14)
_cell_angle_alpha                86.080(5)
_cell_angle_beta                 78.918(4)
_cell_angle_gamma                65.594(4)
_cell_volume                     1273.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0590 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.9162.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.0364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             440.5301
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21500
_diffrn_reflns_theta_full        27.6212
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      149.7
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_measured_fraction_theta_full 0.9870
_diffrn_measured_fraction_theta_max 0.9832
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4840
_reflns_number_total             5791
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.3371
_refine_diff_density_min         -0.2874
_refine_diff_density_rms         0.0547
_refine_ls_d_res_high            0.7665
_refine_ls_d_res_low             9.0123
_refine_ls_goodness_of_fit_ref   1.0571
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0571
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+0.4135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0904
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C12(H12a,H12b), C13(H13a,H13b)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c),
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c)
;
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_refinement_flags_posn
P1 P 0.33865(4) 0.55877(4) 0.275341(19) 0.01788(9) Uani 1.000000 .
P2 P 0.38165(4) 0.24281(3) 0.316572(18) 0.01487(9) Uani 1.000000 .
N1 N 0.40200(14) 0.39253(11) 0.31111(6) 0.0187(2) Uani 1.000000 .
C1 C 0.3296(3) 0.67006(19) 0.42074(9) 0.0416(4) Uani 1.000000 .
H1a H 0.3555(13) 0.5721(2) 0.4446(2) 0.0624(6) Uiso 1.000000 GR
H1b H 0.3702(12) 0.7271(12) 0.45053(19) 0.0624(6) Uiso 1.000000 GR
H1c H 0.2013(3) 0.7228(12) 0.42248(10) 0.0624(6) Uiso 1.000000 GR
C2 C 0.42662(19) 0.65162(15) 0.33404(8) 0.0255(3) Uani 1.000000 .
H2 H 0.40131(19) 0.75305(15) 0.31186(8) 0.0306(4) Uiso 1.000000 R
C3 C 0.28718(17) 0.20752(15) 0.24108(8) 0.0214(3) Uani 1.000000 .
C4 C 0.21952(18) 0.18998(15) 0.18931(8) 0.0233(3) Uani 1.000000 .
C5 C 0.13954(18) 0.17567(17) 0.12300(8) 0.0258(3) Uani 1.000000 .
H5 H 0.07678(18) 0.10895(17) 0.13975(8) 0.0309(4) Uiso 1.000000 R
C6 C 0.0030(2) 0.32696(19) 0.10251(9) 0.0368(4) Uani 1.000000 .
H6a H -0.0920(2) 0.36812(19) 0.14948(9) 0.0441(5) Uiso 1.000000 R
H6b H 0.0615(2) 0.39628(19) 0.08869(9) 0.0441(5) Uiso 1.000000 R
C7 C -0.0791(2) 0.3136(2) 0.03272(10) 0.0496(5) Uani 1.000000 .
H7a H -0.1479(2) 0.2525(2) 0.04851(10) 0.0595(6) Uiso 1.000000 R
H7b H -0.1620(2) 0.4134(2) 0.01889(10) 0.0595(6) Uiso 1.000000 R
C8 C 0.0633(3) 0.2433(3) -0.03951(10) 0.0557(6) Uani 1.000000 .
H8a H 0.0070(3) 0.2303(3) -0.08250(10) 0.0668(7) Uiso 1.000000 R
H8b H 0.1230(3) 0.3101(3) -0.05899(10) 0.0668(7) Uiso 1.000000 R
C9 C 0.4630(3) 0.69455(19) 0.14152(11) 0.0467(5) Uani 1.000000 .
H9a H 0.5307(14) 0.6807(3) 0.0871(3) 0.0701(7) Uiso 1.000000 GR
H9b H 0.3393(3) 0.7635(5) 0.1414(7) 0.0701(7) Uiso 1.000000 GR
H9c H 0.5153(16) 0.7352(7) 0.1751(5) 0.0701(7) Uiso 1.000000 GR
C10 C 0.46905(19) 0.54475(16) 0.17427(8) 0.0256(3) Uani 1.000000 .
H10 H 0.59581(19) 0.47889(16) 0.17673(8) 0.0307(4) Uiso 1.000000 R
C11 C 0.6275(2) 0.57098(18) 0.32938(11) 0.0394(4) Uani 1.000000 .
H11a H 0.6664(3) 0.6212(8) 0.3642(5) 0.0591(6) Uiso 1.000000 GR
H11b H 0.6572(3) 0.4682(4) 0.3465(7) 0.0591(6) Uiso 1.000000 GR
H11c H 0.6877(2) 0.5718(11) 0.27450(17) 0.0591(6) Uiso 1.000000 GR
C12 C 0.2831(2) 0.10591(18) 0.04998(9) 0.0322(4) Uani 1.000000 .
H12a H 0.3518(2) 0.16726(18) 0.03460(9) 0.0386(4) Uiso 1.000000 R
H12b H 0.3662(2) 0.00579(18) 0.06334(9) 0.0386(4) Uiso 1.000000 R
C13 C 0.2002(2) 0.0941(2) -0.01992(10) 0.0497(5) Uani 1.000000 .
H13a H 0.1431(2) 0.0237(2) -0.00661(10) 0.0596(6) Uiso 1.000000 R
H13b H 0.2950(2) 0.0544(2) -0.06715(10) 0.0596(6) Uiso 1.000000 R
C14 C 0.22682(18) 0.23378(15) 0.40789(8) 0.0219(3) Uani 1.000000 .
C15 C 0.0479(2) 0.3613(2) 0.40096(10) 0.0441(5) Uani 1.000000 .
H15a H -0.0392(5) 0.3663(9) 0.4491(3) 0.0661(7) Uiso 1.000000 GR
H15b H 0.0622(4) 0.4550(3) 0.3948(8) 0.0661(7) Uiso 1.000000 GR
H15c H 0.0061(8) 0.3441(7) 0.3546(4) 0.0661(7) Uiso 1.000000 GR
C16 C 0.2032(2) 0.08771(18) 0.41574(10) 0.0387(4) Uani 1.000000 .
H16a H 0.3130(6) 0.0071(3) 0.4267(7) 0.0580(6) Uiso 1.000000 GR
H16b H 0.1051(10) 0.0965(5) 0.4595(5) 0.0580(6) Uiso 1.000000 GR
H16c H 0.1763(15) 0.0661(7) 0.3661(3) 0.0580(6) Uiso 1.000000 GR
C17 C 0.2881(2) 0.2602(2) 0.48178(8) 0.0389(4) Uani 1.000000 .
H17a H 0.3099(15) 0.3505(7) 0.4750(3) 0.0583(6) Uiso 1.000000 GR
H17b H 0.1956(7) 0.2715(13) 0.52857(14) 0.0583(6) Uiso 1.000000 GR
H17c H 0.3979(9) 0.1754(6) 0.4890(4) 0.0583(6) Uiso 1.000000 GR
C18 C 0.60774(17) 0.09012(14) 0.30268(8) 0.0203(3) Uani 1.000000 .
C19 C 0.6055(2) -0.06306(16) 0.29794(12) 0.0405(4) Uani 1.000000 .
H19a H 0.7272(3) -0.1372(3) 0.2816(7) 0.0607(6) Uiso 1.000000 GR
H19b H 0.5547(15) -0.0887(6) 0.3502(2) 0.0607(6) Uiso 1.000000 GR
H19c H 0.5331(13) -0.0613(4) 0.2590(5) 0.0607(6) Uiso 1.000000 GR
C20 C 0.7072(2) 0.11971(17) 0.22323(9) 0.0356(4) Uani 1.000000 .
H20a H 0.7182(13) 0.2138(6) 0.2267(2) 0.0534(6) Uiso 1.000000 GR
H20b H 0.8259(6) 0.0389(6) 0.2112(3) 0.0534(6) Uiso 1.000000 GR
H20c H 0.6410(8) 0.1254(12) 0.18097(14) 0.0534(6) Uiso 1.000000 GR
C21 C 0.7053(2) 0.09399(19) 0.36865(10) 0.0404(4) Uani 1.000000 .
H21a H 0.6501(10) 0.0655(13) 0.41901(17) 0.0607(6) Uiso 1.000000 GR
H21b H 0.8303(4) 0.0244(10) 0.3554(4) 0.0607(6) Uiso 1.000000 GR
H21c H 0.6979(14) 0.1945(4) 0.3738(5) 0.0607(6) Uiso 1.000000 GR
C22 C 0.4068(2) 0.47121(19) 0.11791(9) 0.0353(4) Uani 1.000000 .
H22a H 0.2842(6) 0.5354(6) 0.1126(5) 0.0530(6) Uiso 1.000000 GR
H22b H 0.4841(9) 0.4558(12) 0.0657(2) 0.0530(6) Uiso 1.000000 GR
H22c H 0.4124(14) 0.3754(6) 0.1394(3) 0.0530(6) Uiso 1.000000 GR
B1 B 0.0906(2) 0.6752(2) 0.27428(12) 0.0344(4) Uani 1.000000 .
H1d H 0.021(2) 0.6934(19) 0.3375(11) 0.047(5) Uiso 1.000000 .
H1e H 0.082(2) 0.780(2) 0.2452(11) 0.055(6) Uiso 1.000000 .
H1f H 0.044(3) 0.612(2) 0.2412(12) 0.057(6) Uiso 1.000000 .


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 1.6218(11) . ?
P1 C2 1.8375(14) . ?
P1 C10 1.8437(14) . ?
P1 B1 1.9226(17) . ?
P2 N1 1.5550(11) . ?
P2 C3 1.7641(14) . ?
P2 C14 1.8558(13) . ?
P2 C18 1.8573(13) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.535(2) . ?
C2 H2 1.0000 . ?
C2 C11 1.527(2) . ?
C3 C4 1.1988(19) . ?
C4 C5 1.4690(18) . ?
C5 H5 1.0000 . ?
C5 C6 1.531(2) . ?
C5 C12 1.5321(19) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.529(2) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.519(2) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C13 1.514(3) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C9 C10 1.533(2) . ?
C10 H10 1.0000 . ?
C10 C22 1.530(2) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.530(2) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C14 C15 1.5318(19) . ?
C14 C16 1.532(2) . ?
C14 C17 1.531(2) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 C19 1.5319(19) . ?
C18 C20 1.5326(19) . ?
C18 C21 1.529(2) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
B1 H1d 1.115(18) . ?
B1 H1e 1.100(19) . ?
B1 H1f 1.10(2) . ?

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 103.32(6) . . ?
C10 P1 N1 107.23(6) . . ?
C10 P1 C2 104.38(7) . . ?
B1 P1 N1 119.66(7) . . ?
B1 P1 C2 110.98(8) . . ?
B1 P1 C10 110.05(8) . . ?
C3 P2 N1 115.93(6) . . ?
C14 P2 N1 111.76(6) . . ?
C14 P2 C3 102.19(6) . . ?
C18 P2 N1 108.02(6) . . ?
C18 P2 C3 103.15(6) . . ?
C18 P2 C14 115.68(6) . . ?
P2 N1 P1 146.87(8) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 P1 110.07(10) . . ?
H2 C2 P1 107.70(5) . . ?
H2 C2 C1 107.70(8) . . ?
C11 C2 P1 112.72(10) . . ?
C11 C2 C1 110.74(14) . . ?
C11 C2 H2 107.70(8) . . ?
C4 C3 P2 177.19(13) . . ?
C5 C4 C3 176.38(15) . . ?
H5 C5 C4 108.32(8) . . ?
C6 C5 C4 110.61(12) . . ?
C6 C5 H5 108.32(9) . . ?
C12 C5 C4 110.71(11) . . ?
C12 C5 H5 108.32(8) . . ?
C12 C5 C6 110.48(12) . . ?
H6a C6 C5 109.43(8) . . ?
H6b C6 C5 109.43(9) . . ?
H6b C6 H6a 108.0 . . ?
C7 C6 C5 111.02(14) . . ?
C7 C6 H6a 109.43(9) . . ?
C7 C6 H6b 109.43(11) . . ?
H7a C7 C6 109.39(11) . . ?
H7b C7 C6 109.39(10) . . ?
H7b C7 H7a 108.0 . . ?
C8 C7 C6 111.21(14) . . ?
C8 C7 H7a 109.39(13) . . ?
C8 C7 H7b 109.39(11) . . ?
H8a C8 C7 109.35(9) . . ?
H8b C8 C7 109.35(13) . . ?
H8b C8 H8a 108.0 . . ?
C13 C8 C7 111.39(16) . . ?
C13 C8 H8a 109.35(10) . . ?
C13 C8 H8b 109.35(12) . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C10 C9 H9a 109.5 . . ?
C10 C9 H9b 109.5 . . ?
C10 C9 H9c 109.5 . . ?
C9 C10 P1 113.21(10) . . ?
H10 C10 P1 107.62(5) . . ?
H10 C10 C9 107.62(9) . . ?
C22 C10 P1 110.11(10) . . ?
C22 C10 C9 110.44(13) . . ?
C22 C10 H10 107.62(8) . . ?
H11a C11 C2 109.5 . . ?
H11b C11 C2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C5 109.45(8) . . ?
H12b C12 C5 109.45(8) . . ?
H12b C12 H12a 108.0 . . ?
C13 C12 C5 110.96(13) . . ?
C13 C12 H12a 109.45(10) . . ?
C13 C12 H12b 109.45(9) . . ?
C12 C13 C8 111.58(14) . . ?
H13a C13 C8 109.31(12) . . ?
H13a C13 C12 109.31(11) . . ?
H13b C13 C8 109.31(10) . . ?
H13b C13 C12 109.31(9) . . ?
H13b C13 H13a 108.0 . . ?
C15 C14 P2 105.21(9) . . ?
C16 C14 P2 113.48(9) . . ?
C16 C14 C15 108.86(13) . . ?
C17 C14 P2 110.40(10) . . ?
C17 C14 C15 108.87(13) . . ?
C17 C14 C16 109.83(12) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C14 109.5 . . ?
H17b C17 C14 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C14 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C19 C18 P2 112.77(10) . . ?
C20 C18 P2 105.82(9) . . ?
C20 C18 C19 108.45(12) . . ?
C21 C18 P2 110.70(9) . . ?
C21 C18 C19 110.31(13) . . ?
C21 C18 C20 108.58(13) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C10 109.5 . . ?
H22b C22 C10 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C10 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H1d B1 P1 107.0(9) . . ?
H1e B1 P1 105.9(10) . . ?
H1e B1 H1d 111.8(13) . . ?
H1f B1 P1 107.6(10) . . ?
H1f B1 H1d 111.4(14) . . ?
H1f B1 H1e 112.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lf025_0m
_database_code_depnum_ccdc_archive 'CCDC 1476494'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C26 H32 B N P2)'
_chemical_formula_sum            'C52 H64 B2 N2 P4'
_chemical_formula_weight         862.64
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.3495(7)
_cell_length_b                   15.2609(11)
_cell_length_c                   16.9887(12)
_cell_angle_alpha                108.455(3)
_cell_angle_beta                 104.696(3)
_cell_angle_gamma                92.445(4)
_cell_volume                     2439.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9328.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.1741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             921.1055
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41010
_diffrn_reflns_theta_full        27.5187
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.32
_diffrn_ambient_temperature      149.97
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                9542
_reflns_number_total             11157
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.4557
_refine_diff_density_min         -0.3692
_refine_diff_density_rms         0.0561
_refine_ls_d_res_high            0.7691
_refine_ls_d_res_low             15.4613
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1041
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C41(H41), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C48(H48a,H48b,H48c), C80(H80a,
 H80b,H80c)
;
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_refinement_flags_posn
P2 P -0.24137(4) -0.24195(2) 0.08113(2) 0.01902(8) Uani 1.000000 .
P1 P -0.11319(4) -0.07030(3) 0.12182(2) 0.02359(9) Uani 1.000000 .
P4 P 0.23538(4) 0.80447(2) 0.56747(2) 0.01880(8) Uani 1.000000 .
P3 P 0.36712(4) 0.67957(3) 0.62471(2) 0.01988(9) Uani 1.000000 .
N1 N -0.22804(12) -0.13476(8) 0.13840(8) 0.0216(2) Uani 1.000000 .
N2 N 0.25882(12) 0.75516(8) 0.63946(7) 0.0217(2) Uani 1.000000 .
C1 C -0.05911(18) -0.38541(12) -0.30183(11) 0.0349(4) Uani 1.000000 .
H1 H -0.03472(18) -0.40003(12) -0.35435(11) 0.0419(4) Uiso 1.000000 R
C2 C -0.16871(18) -0.43668(12) -0.29747(10) 0.0341(4) Uani 1.000000 .
H2 H -0.21894(18) -0.48726(12) -0.34672(10) 0.0409(4) Uiso 1.000000 R
C3 C -0.20514(16) -0.41434(11) -0.22147(10) 0.0283(3) Uani 1.000000 .
H3 H -0.27994(16) -0.45057(11) -0.21892(10) 0.0340(4) Uiso 1.000000 R
C4 C -0.13446(14) -0.33962(10) -0.14818(9) 0.0226(3) Uani 1.000000 .
C5 C -0.18558(14) -0.31905(10) -0.07171(9) 0.0234(3) Uani 1.000000 .
H5 H -0.25854(14) -0.36249(10) -0.07704(9) 0.0281(3) Uiso 1.000000 R
C6 C -0.14564(14) -0.24875(10) 0.00430(9) 0.0231(3) Uani 1.000000 .
C7 C -0.18044(14) -0.31351(10) 0.14635(10) 0.0232(3) Uani 1.000000 .
C8 C -0.19475(17) -0.28799(12) 0.22995(11) 0.0328(4) Uani 1.000000 .
H8 H -0.23531(17) -0.23402(12) 0.25116(11) 0.0394(4) Uiso 1.000000 R
C9 C -0.15033(19) -0.34066(14) 0.28235(12) 0.0422(4) Uani 1.000000 .
H9 H -0.16111(19) -0.32314(14) 0.33894(12) 0.0507(5) Uiso 1.000000 R
C10 C -0.09056(19) -0.41844(13) 0.25184(13) 0.0429(4) Uani 1.000000 .
H10 H -0.06053(19) -0.45479(13) 0.28746(13) 0.0514(5) Uiso 1.000000 R
C11 C -0.69024(16) -0.35081(12) -0.05207(11) 0.0316(3) Uani 1.000000 .
H11 H -0.78306(16) -0.37230(12) -0.08079(11) 0.0379(4) Uiso 1.000000 R
C12 C -0.59723(16) -0.41342(11) -0.05708(10) 0.0283(3) Uani 1.000000 .
H12 H -0.62624(16) -0.47766(11) -0.08928(10) 0.0339(4) Uiso 1.000000 R
C13 C -0.46136(15) -0.38229(10) -0.01499(9) 0.0228(3) Uani 1.000000 .
H13 H -0.39794(15) -0.42558(10) -0.01683(9) 0.0273(3) Uiso 1.000000 R
C14 C -0.41803(14) -0.28758(10) 0.02995(9) 0.0202(3) Uani 1.000000 .
C15 C 0.01527(18) -0.31254(12) -0.22940(11) 0.0342(4) Uani 1.000000 .
H15 H 0.09182(18) -0.27817(12) -0.23206(11) 0.0410(4) Uiso 1.000000 R
C16 C -0.02168(16) -0.28957(11) -0.15298(10) 0.0286(3) Uani 1.000000 .
H16 H 0.02986(16) -0.23960(11) -0.10364(10) 0.0343(4) Uiso 1.000000 R
C17 C -0.19624(19) 0.01263(11) 0.07476(10) 0.0338(4) Uani 1.000000 .
H17 H -0.12442(19) 0.05709(11) 0.07266(10) 0.0405(4) Uiso 1.000000 R
C18 C -0.2818(2) -0.03908(14) -0.01797(11) 0.0464(5) Uani 1.000000 .
H18a H -0.3555(9) -0.0812(8) -0.01752(13) 0.0696(7) Uiso 1.000000 GR
H18b H -0.3191(12) 0.00606(15) -0.0446(3) 0.0696(7) Uiso 1.000000 GR
H18c H -0.2255(4) -0.0753(8) -0.0513(3) 0.0696(7) Uiso 1.000000 GR
C19 C -0.2818(2) 0.06944(13) 0.12814(13) 0.0471(5) Uani 1.000000 .
H19a H -0.3253(12) 0.1114(7) 0.0996(5) 0.0706(7) Uiso 1.000000 GR
H19b H -0.3508(10) 0.02720(14) 0.1332(8) 0.0706(7) Uiso 1.000000 GR
H19c H -0.2240(3) 0.1061(8) 0.1859(3) 0.0706(7) Uiso 1.000000 GR
C20 C -0.00049(16) 0.00124(11) 0.22707(10) 0.0314(3) Uani 1.000000 .
H20 H -0.05328(16) 0.04724(11) 0.25718(10) 0.0377(4) Uiso 1.000000 R
C21 C 0.11677(19) 0.05610(14) 0.21610(13) 0.0463(5) Uani 1.000000 .
H21a H 0.1737(8) 0.0959(8) 0.27307(14) 0.0695(7) Uiso 1.000000 GR
H21b H 0.1704(9) 0.01261(14) 0.1867(9) 0.0695(7) Uiso 1.000000 GR
H21c H 0.0815(2) 0.0950(8) 0.1815(8) 0.0695(7) Uiso 1.000000 GR
C22 C 0.0499(2) -0.05736(15) 0.28336(12) 0.0499(5) Uani 1.000000 .
H22a H 0.1062(13) -0.1009(7) 0.2569(5) 0.0749(8) Uiso 1.000000 GR
H22b H 0.1032(13) -0.01649(17) 0.3409(3) 0.0749(8) Uiso 1.000000 GR
H22c H -0.0272(2) -0.0924(8) 0.2885(8) 0.0749(8) Uiso 1.000000 GR
C23 C -0.07403(17) -0.44389(12) 0.17003(13) 0.0400(4) Uani 1.000000 .
H23 H -0.03170(17) -0.49727(12) 0.14990(13) 0.0480(5) Uiso 1.000000 R
C24 C -0.11897(15) -0.39188(11) 0.11643(11) 0.0297(3) Uani 1.000000 .
H24 H -0.10767(15) -0.40986(11) 0.05996(11) 0.0356(4) Uiso 1.000000 R
C25 C -0.51247(15) -0.22499(11) 0.03472(10) 0.0248(3) Uani 1.000000 .
H25 H -0.48370(15) -0.16042(11) 0.06541(10) 0.0297(4) Uiso 1.000000 R
C26 C -0.64875(16) -0.25702(12) -0.00542(11) 0.0307(3) Uani 1.000000 .
H26 H -0.71328(16) -0.21460(12) -0.00083(11) 0.0369(4) Uiso 1.000000 R
C27 C 0.51137(18) 1.08547(12) 0.68474(11) 0.0358(4) Uani 1.000000 .
H27 H 0.57145(18) 1.14212(12) 0.71124(11) 0.0430(4) Uiso 1.000000 R
C28 C 0.40446(17) 1.07095(11) 0.71649(10) 0.0302(3) Uani 1.000000 .
H28 H 0.39117(17) 1.11788(11) 0.76496(10) 0.0363(4) Uiso 1.000000 R
C29 C 0.31695(15) 0.98832(10) 0.67785(9) 0.0249(3) Uani 1.000000 .
H29 H 0.24382(15) 0.97912(10) 0.69997(9) 0.0299(4) Uiso 1.000000 R
C30 C 0.33504(14) 0.91853(10) 0.60684(9) 0.0218(3) Uani 1.000000 .
C31 C 0.29322(14) 0.73420(10) 0.47927(9) 0.0210(3) Uani 1.000000 .
C32 C 0.24404(14) 0.74078(10) 0.40003(9) 0.0223(3) Uani 1.000000 .
H32 H 0.17015(14) 0.77528(10) 0.39351(9) 0.0267(3) Uiso 1.000000 R
C33 C 0.29004(15) 0.70145(10) 0.32249(9) 0.0227(3) Uani 1.000000 .
C34 C 0.41340(16) 0.66708(11) 0.32451(10) 0.0283(3) Uani 1.000000 .
H34 H 0.46913(16) 0.66397(11) 0.37716(10) 0.0339(4) Uiso 1.000000 R
C35 C 0.45486(18) 0.63738(12) 0.24960(11) 0.0348(4) Uani 1.000000 .
H35 H 0.53887(18) 0.61410(12) 0.25154(11) 0.0418(4) Uiso 1.000000 R
C36 C 0.37516(19) 0.64141(12) 0.17250(10) 0.0356(4) Uani 1.000000 .
H36 H 0.40455(19) 0.62128(12) 0.12178(10) 0.0428(5) Uiso 1.000000 R
C37 C -0.21447(18) 0.83267(13) 0.48420(13) 0.0434(4) Uani 1.000000 .
H37 H -0.30811(18) 0.83628(13) 0.46556(13) 0.0521(5) Uiso 1.000000 R
C38 C -0.12423(18) 0.88086(13) 0.46054(11) 0.0388(4) Uani 1.000000 .
H38 H -0.15600(18) 0.91765(13) 0.42563(11) 0.0466(5) Uiso 1.000000 R
C39 C 0.01352(17) 0.87612(11) 0.48741(10) 0.0296(3) Uani 1.000000 .
H39 H 0.07547(17) 0.91036(11) 0.47167(10) 0.0355(4) Uiso 1.000000 R
C40 C 0.05991(15) 0.82095(10) 0.53744(9) 0.0230(3) Uani 1.000000 .
C41 C 0.28935(16) 0.56906(10) 0.62290(10) 0.0279(3) Uani 1.000000 .
H41 H 0.25922(16) 0.58078(10) 0.67637(10) 0.0335(4) Uiso 1.000000 R
C42 C 0.16686(18) 0.53136(13) 0.54522(12) 0.0398(4) Uani 1.000000 .
H42a H 0.1954(2) 0.5141(9) 0.49217(12) 0.0597(6) Uiso 1.000000 GR
H42b H 0.1190(8) 0.4763(6) 0.5483(5) 0.0597(6) Uiso 1.000000 GR
H42c H 0.1068(7) 0.5793(3) 0.5448(5) 0.0597(6) Uiso 1.000000 GR
C43 C 0.3891(2) 0.49776(13) 0.62175(15) 0.0477(5) Uani 1.000000 .
H43a H 0.3435(4) 0.4387(3) 0.6189(10) 0.0715(7) Uiso 1.000000 GR
H43b H 0.4230(12) 0.4876(8) 0.5711(5) 0.0715(7) Uiso 1.000000 GR
H43c H 0.4647(8) 0.5213(5) 0.6745(5) 0.0715(7) Uiso 1.000000 GR
B2 B 0.40612(17) 0.67508(12) 0.51666(11) 0.0244(3) Uani 1.000000 .
C45 C 0.25279(18) 0.67473(13) 0.16926(10) 0.0353(4) Uani 1.000000 .
H45 H 0.19724(18) 0.67681(13) 0.11613(10) 0.0423(5) Uiso 1.000000 R
C46 C 0.21099(16) 0.70518(11) 0.24361(9) 0.0280(3) Uani 1.000000 .
H46 H 0.12728(16) 0.72900(11) 0.24106(9) 0.0336(4) Uiso 1.000000 R
C47 C 0.51287(15) 0.71601(12) 0.72070(10) 0.0300(3) Uani 1.000000 .
H47 H 0.58101(15) 0.67262(12) 0.70952(10) 0.0360(4) Uiso 1.000000 R
C48 C 0.5766(2) 0.81402(16) 0.73635(13) 0.0534(6) Uani 1.000000 .
H48a H 0.5139(7) 0.8584(2) 0.7517(10) 0.0802(9) Uiso 1.000000 GR
H48b H 0.6602(9) 0.8302(5) 0.7837(7) 0.0802(9) Uiso 1.000000 GR
H48c H 0.5967(15) 0.8165(3) 0.6837(4) 0.0802(9) Uiso 1.000000 GR
C49 C 0.5297(2) 1.01671(13) 0.61413(12) 0.0434(4) Uani 1.000000 .
H49 H 0.6027(2) 1.02640(13) 0.59205(12) 0.0521(5) Uiso 1.000000 R
C50 C 0.44235(18) 0.93347(12) 0.57510(11) 0.0360(4) Uani 1.000000 .
H50 H 0.45599(18) 0.88669(12) 0.52665(11) 0.0432(5) Uiso 1.000000 R
C51 C -0.03225(16) 0.77277(12) 0.56133(11) 0.0308(3) Uani 1.000000 .
H51 H -0.00134(16) 0.73541(12) 0.59581(11) 0.0370(4) Uiso 1.000000 R
C52 C -0.16918(18) 0.77898(13) 0.53505(12) 0.0411(4) Uani 1.000000 .
H52 H -0.23146(18) 0.74642(13) 0.55199(12) 0.0493(5) Uiso 1.000000 R
B1 B -0.0299(2) -0.15821(13) 0.04528(13) 0.0329(4) Uani 1.000000 .
C80 C 0.47695(19) 0.71229(14) 0.80133(11) 0.0393(4) Uani 1.000000 .
H80a H 0.5562(4) 0.7373(9) 0.85166(17) 0.0590(6) Uiso 1.000000 GR
H80b H 0.4039(9) 0.7496(8) 0.8103(5) 0.0590(6) Uiso 1.000000 GR
H80c H 0.4477(13) 0.64752(17) 0.7939(4) 0.0590(6) Uiso 1.000000 GR
H2a H 0.3947(18) 0.6019(13) 0.4744(12) 0.036(5) Uiso 1.000000 .
H2b H 0.5132(19) 0.7092(13) 0.5321(12) 0.040(5) Uiso 1.000000 .
H1a H -0.007(2) -0.1265(15) -0.0005(14) 0.055(6) Uiso 1.000000 .
H1b H 0.065(2) -0.1726(14) 0.0881(14) 0.051(6) Uiso 1.000000 .


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
P2 P1 2.6817(5) . ?
P2 N1 1.5959(12) . ?
P2 C6 1.8097(14) . ?
P2 C7 1.8133(15) . ?
P2 C14 1.8125(14) . ?
P1 N1 1.6448(12) . ?
P1 C17 1.8343(18) . ?
P1 C20 1.8295(16) . ?
P1 B1 1.9486(18) . ?
P4 P3 2.6759(5) . ?
P4 N2 1.6026(12) . ?
P4 C30 1.8168(15) . ?
P4 C31 1.8017(14) . ?
P4 C40 1.8087(15) . ?
P3 N2 1.6491(12) . ?
P3 C41 1.8253(16) . ?
P3 B2 1.9586(16) . ?
P3 C47 1.8304(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(2) . ?
C1 C15 1.387(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(2) . ?
C4 C5 1.4733(19) . ?
C4 C16 1.402(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.343(2) . ?
C6 B1 1.630(2) . ?
C7 C8 1.397(2) . ?
C7 C24 1.392(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C23 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C11 C26 1.385(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C14 C25 1.395(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.528(2) . ?
C17 C19 1.527(2) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.528(2) . ?
C20 C22 1.521(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.396(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C27 C49 1.383(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3938(19) . ?
C30 C50 1.391(2) . ?
C31 C32 1.350(2) . ?
C31 B2 1.631(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.4710(18) . ?
C33 C34 1.397(2) . ?
C33 C46 1.402(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(2) . ?
C36 H36 0.9500 . ?
C36 C45 1.379(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(3) . ?
C37 C52 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(2) . ?
C40 C51 1.393(2) . ?
C41 H41 1.0000 . ?
C41 C42 1.513(2) . ?
C41 C43 1.531(2) . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
B2 H2a 1.102(18) . ?
B2 H2b 1.133(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(2) . ?
C46 H46 0.9500 . ?
C47 H47 1.0000 . ?
C47 C48 1.523(3) . ?
C47 C80 1.524(2) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.391(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.391(2) . ?
C52 H52 0.9500 . ?
B1 H1a 1.10(2) . ?
B1 H1b 1.14(2) . ?
C80 H80a 0.9800 . ?
C80 H80b 0.9800 . ?
C80 H80c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P2 P1 34.75(4) . . ?
C6 P2 P1 73.16(5) . . ?
C6 P2 N1 107.38(6) . . ?
C7 P2 P1 119.98(5) . . ?
C7 P2 N1 112.14(7) . . ?
C7 P2 C6 110.39(7) . . ?
C14 P2 P1 129.93(5) . . ?
C14 P2 N1 109.37(6) . . ?
C14 P2 C6 113.09(6) . . ?
C14 P2 C7 104.55(6) . . ?
N1 P1 P2 33.57(4) . . ?
C17 P1 P2 119.91(6) . . ?
C17 P1 N1 108.59(7) . . ?
C20 P1 P2 126.57(6) . . ?
C20 P1 N1 108.14(7) . . ?
C20 P1 C17 105.32(8) . . ?
B1 P1 P2 71.81(5) . . ?
B1 P1 N1 105.24(7) . . ?
B1 P1 C17 113.45(9) . . ?
B1 P1 C20 115.86(8) . . ?
N2 P4 P3 35.19(4) . . ?
C30 P4 P3 112.96(5) . . ?
C30 P4 N2 112.24(6) . . ?
C31 P4 P3 74.22(5) . . ?
C31 P4 N2 107.86(6) . . ?
C31 P4 C30 106.06(6) . . ?
C40 P4 P3 134.21(5) . . ?
C40 P4 N2 108.90(7) . . ?
C40 P4 C30 107.41(7) . . ?
C40 P4 C31 114.45(6) . . ?
N2 P3 P4 34.06(4) . . ?
C41 P3 P4 125.40(5) . . ?
C41 P3 N2 107.49(7) . . ?
B2 P3 P4 72.01(5) . . ?
B2 P3 N2 105.93(7) . . ?
B2 P3 C41 114.43(7) . . ?
C47 P3 P4 121.37(6) . . ?
C47 P3 N2 108.55(7) . . ?
C47 P3 C41 104.80(7) . . ?
C47 P3 B2 115.34(7) . . ?
P1 N1 P2 111.68(7) . . ?
P3 N2 P4 110.74(7) . . ?
C2 C1 H1 120.06(9) . . ?
C15 C1 H1 120.06(9) . . ?
C15 C1 C2 119.88(15) . . ?
H2 C2 C1 120.04(9) . . ?
C3 C2 C1 119.92(15) . . ?
C3 C2 H2 120.04(10) . . ?
H3 C3 C2 119.26(10) . . ?
C4 C3 C2 121.48(15) . . ?
C4 C3 H3 119.26(9) . . ?
C5 C4 C3 117.09(13) . . ?
C16 C4 C3 117.93(13) . . ?
C16 C4 C5 124.98(13) . . ?
H5 C5 C4 114.81(8) . . ?
C6 C5 C4 130.38(13) . . ?
C6 C5 H5 114.81(8) . . ?
C5 C6 P2 117.78(11) . . ?
B1 C6 P2 107.72(10) . . ?
B1 C6 C5 134.37(13) . . ?
C8 C7 P2 118.44(11) . . ?
C24 C7 P2 122.39(12) . . ?
C24 C7 C8 119.17(14) . . ?
H8 C8 C7 119.66(9) . . ?
C9 C8 C7 120.69(16) . . ?
C9 C8 H8 119.66(11) . . ?
H9 C9 C8 120.19(11) . . ?
C10 C9 C8 119.63(18) . . ?
C10 C9 H9 120.19(11) . . ?
H10 C10 C9 119.78(11) . . ?
C23 C10 C9 120.45(16) . . ?
C23 C10 H10 119.78(10) . . ?
C12 C11 H11 119.81(9) . . ?
C26 C11 H11 119.81(9) . . ?
C26 C11 C12 120.37(14) . . ?
H12 C12 C11 120.01(9) . . ?
C13 C12 C11 119.99(14) . . ?
C13 C12 H12 120.01(9) . . ?
H13 C13 C12 119.96(9) . . ?
C14 C13 C12 120.08(14) . . ?
C14 C13 H13 119.96(8) . . ?
C13 C14 P2 122.14(11) . . ?
C25 C14 P2 118.34(11) . . ?
C25 C14 C13 119.52(13) . . ?
H15 C15 C1 119.85(9) . . ?
C16 C15 C1 120.29(15) . . ?
C16 C15 H15 119.85(10) . . ?
C15 C16 C4 120.45(15) . . ?
H16 C16 C4 119.77(9) . . ?
H16 C16 C15 119.77(10) . . ?
H17 C17 P1 107.84(6) . . ?
C18 C17 P1 109.79(12) . . ?
C18 C17 H17 107.84(10) . . ?
C19 C17 P1 112.83(12) . . ?
C19 C17 H17 107.84(10) . . ?
C19 C17 C18 110.52(17) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20 C20 P1 107.71(6) . . ?
C21 C20 P1 110.81(12) . . ?
C21 C20 H20 107.71(10) . . ?
C22 C20 P1 111.46(12) . . ?
C22 C20 H20 107.71(11) . . ?
C22 C20 C21 111.25(16) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23 C23 C10 119.73(10) . . ?
C24 C23 C10 120.54(16) . . ?
C24 C23 H23 119.73(11) . . ?
C23 C24 C7 119.52(16) . . ?
H24 C24 C7 120.24(9) . . ?
H24 C24 C23 120.24(11) . . ?
H25 C25 C14 119.96(8) . . ?
C26 C25 C14 120.07(14) . . ?
C26 C25 H25 119.96(9) . . ?
C25 C26 C11 119.92(15) . . ?
H26 C26 C11 120.04(9) . . ?
H26 C26 C25 120.04(9) . . ?
C28 C27 H27 120.32(9) . . ?
C49 C27 H27 120.32(10) . . ?
C49 C27 C28 119.37(15) . . ?
H28 C28 C27 119.86(9) . . ?
C29 C28 C27 120.28(14) . . ?
C29 C28 H28 119.86(9) . . ?
H29 C29 C28 119.65(9) . . ?
C30 C29 C28 120.70(14) . . ?
C30 C29 H29 119.65(9) . . ?
C29 C30 P4 119.86(11) . . ?
C50 C30 P4 120.70(11) . . ?
C50 C30 C29 118.82(14) . . ?
C32 C31 P4 119.03(11) . . ?
B2 C31 P4 108.40(9) . . ?
B2 C31 C32 132.53(12) . . ?
H32 C32 C31 115.80(8) . . ?
C33 C32 C31 128.41(13) . . ?
C33 C32 H32 115.80(8) . . ?
C34 C33 C32 123.39(13) . . ?
C46 C33 C32 118.28(13) . . ?
C46 C33 C34 118.14(13) . . ?
H34 C34 C33 119.90(8) . . ?
C35 C34 C33 120.19(15) . . ?
C35 C34 H34 119.90(10) . . ?
H35 C35 C34 119.65(10) . . ?
C36 C35 C34 120.69(16) . . ?
C36 C35 H35 119.65(10) . . ?
H36 C36 C35 120.06(10) . . ?
C45 C36 C35 119.87(14) . . ?
C45 C36 H36 120.06(9) . . ?
C38 C37 H37 119.92(10) . . ?
C52 C37 H37 119.92(11) . . ?
C52 C37 C38 120.17(16) . . ?
H38 C38 C37 119.74(10) . . ?
C39 C38 C37 120.51(17) . . ?
C39 C38 H38 119.74(11) . . ?
H39 C39 C38 120.13(11) . . ?
C40 C39 C38 119.74(16) . . ?
C40 C39 H39 120.13(9) . . ?
C39 C40 P4 122.05(12) . . ?
C51 C40 P4 118.59(11) . . ?
C51 C40 C39 119.26(14) . . ?
H41 C41 P3 108.36(5) . . ?
C42 C41 P3 109.70(12) . . ?
C42 C41 H41 108.36(9) . . ?
C43 C41 P3 111.52(12) . . ?
C43 C41 H41 108.36(10) . . ?
C43 C41 C42 110.46(15) . . ?
H42a C42 C41 109.5 . . ?
H42b C42 C41 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C41 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H43a C43 C41 109.5 . . ?
H43b C43 C41 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C41 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
C31 B2 P3 101.65(9) . . ?
H2a B2 P3 109.5(10) . . ?
H2a B2 C31 113.5(10) . . ?
H2b B2 P3 108.9(10) . . ?
H2b B2 C31 113.1(10) . . ?
H2b B2 H2a 109.8(13) . . ?
H45 C45 C36 120.04(9) . . ?
C46 C45 C36 119.92(15) . . ?
C46 C45 H45 120.04(10) . . ?
C45 C46 C33 121.17(15) . . ?
H46 C46 C33 119.41(9) . . ?
H46 C46 C45 119.41(10) . . ?
H47 C47 P3 108.07(5) . . ?
C48 C47 P3 110.03(12) . . ?
C48 C47 H47 108.07(11) . . ?
C80 C47 P3 112.59(11) . . ?
C80 C47 H47 108.07(10) . . ?
C80 C47 C48 109.86(15) . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49 C49 C27 119.68(10) . . ?
C50 C49 C27 120.65(16) . . ?
C50 C49 H49 119.68(10) . . ?
C49 C50 C30 120.18(15) . . ?
H50 C50 C30 119.91(9) . . ?
H50 C50 C49 119.91(10) . . ?
H51 C51 C40 119.77(9) . . ?
C52 C51 C40 120.46(16) . . ?
C52 C51 H51 119.77(11) . . ?
C51 C52 C37 119.84(17) . . ?
H52 C52 C37 120.08(11) . . ?
H52 C52 C51 120.08(11) . . ?
C6 B1 P1 100.90(10) . . ?
H1a B1 P1 108.4(11) . . ?
H1a B1 C6 116.4(11) . . ?
H1b B1 P1 106.9(10) . . ?
H1b B1 C6 111.1(11) . . ?
H1b B1 H1a 112.1(15) . . ?
H80a C80 C47 109.5 . . ?
H80b C80 C47 109.5 . . ?
H80b C80 H80a 109.5 . . ?
H80c C80 C47 109.5 . . ?
H80c C80 H80a 109.5 . . ?
H80c C80 H80b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
