# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x1145fin

_audit_creation_date             2012-08-21T10:19:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C22 H32 B10 N2 P2'
_chemical_formula_weight         494.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5505(3)
_cell_length_b                   15.3833(3)
_cell_length_c                   12.6324(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.549(2)
_cell_angle_gamma                90
_cell_volume                     2824.77(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.9902
_cell_measurement_theta_max      29.1631

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_special_details           
;
 The structure determination was carried out at room temperature,
 because the sample was twinned at deep temperatures, e. g. 130K 
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97153
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.042337
_diffrn_orient_matrix_ub_12      0.0202434
_diffrn_orient_matrix_ub_13      -0.0153085
_diffrn_orient_matrix_ub_21      -0.0204801
_diffrn_orient_matrix_ub_22      -0.0181127
_diffrn_orient_matrix_ub_23      0.0448994
_diffrn_orient_matrix_ub_31      0.0130484
_diffrn_orient_matrix_ub_32      0.0372484
_diffrn_orient_matrix_ub_33      0.0301375
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_number            37499
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5771
_reflns_number_gt                4126
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5771
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.041

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.30897(4) 0.29061(4) 0.05164(4) 0.04426(18) Uani 1 1 d . . .
P2 P 0.11776(4) 0.38660(4) 0.06191(5) 0.05051(19) Uani 1 1 d . . .
N1 N 0.37476(13) 0.35338(13) 0.12829(16) 0.0549(5) Uani 1 1 d . . .
N2 N 0.05406(14) 0.40620(14) 0.16419(18) 0.0612(6) Uani 1 1 d . . .
C1 C 0.32140(14) 0.17589(14) 0.10115(16) 0.0409(5) Uani 1 1 d . . .
C2 C 0.22309(14) 0.14346(14) 0.14274(17) 0.0426(5) Uani 1 1 d . . .
C3 C 0.15741(14) 0.21912(13) 0.13603(16) 0.0405(5) Uani 1 1 d . . .
C4 C 0.19165(14) 0.29413(14) 0.10058(16) 0.0407(5) Uani 1 1 d . . .
C5 C 0.44767(19) 0.40260(19) 0.0783(3) 0.0825(9) Uani 1 1 d . . .
H5A H 0.4339 0.4636 0.081 0.124 Uiso 1 1 calc R . .
H5B H 0.4512 0.3848 0.0058 0.124 Uiso 1 1 calc R . .
H5C H 0.5055 0.3917 0.1155 0.124 Uiso 1 1 calc R . .
C6 C 0.3637(2) 0.3762(2) 0.2385(2) 0.0743(8) Uani 1 1 d . . .
H6A H 0.4151 0.3543 0.2808 0.112 Uiso 1 1 calc R . .
H6B H 0.3079 0.3509 0.2622 0.112 Uiso 1 1 calc R . .
H6C H 0.3609 0.4382 0.2453 0.112 Uiso 1 1 calc R . .
C7 C 0.05976(15) 0.20035(14) 0.1581(2) 0.0500(6) Uani 1 1 d . . .
C8 C 0.0326(2) 0.18776(19) 0.2611(3) 0.0678(8) Uani 1 1 d . . .
C9 C -0.0578(3) 0.1687(3) 0.2797(4) 0.0979(12) Uani 1 1 d . . .
C10 C -0.1206(3) 0.1612(3) 0.1980(5) 0.1066(15) Uani 1 1 d . . .
C11 C -0.0956(2) 0.1726(2) 0.0968(5) 0.0919(12) Uani 1 1 d . . .
C12 C -0.00482(19) 0.19277(19) 0.0758(3) 0.0661(7) Uani 1 1 d . . .
C13 C 0.20009(17) 0.47191(16) 0.0667(2) 0.0563(6) Uani 1 1 d . . .
C14 C 0.24374(17) 0.53747(16) 0.0592(2) 0.0564(6) Uani 1 1 d . . .
C15 C 0.29490(16) 0.61654(15) 0.0471(2) 0.0532(6) Uani 1 1 d . . .
C16 C 0.3495(2) 0.6503(2) 0.1296(3) 0.0782(9) Uani 1 1 d . . .
C17 C 0.3963(3) 0.7268(2) 0.1166(4) 0.0930(11) Uani 1 1 d . . .
C18 C 0.3900(2) 0.7697(2) 0.0230(4) 0.0868(11) Uani 1 1 d . . .
C19 C 0.3383(3) 0.7364(2) -0.0587(4) 0.0875(11) Uani 1 1 d . . .
C20 C 0.2909(2) 0.6598(2) -0.0478(3) 0.0701(8) Uani 1 1 d . . .
C21 C 0.0907(2) 0.4182(2) 0.2720(2) 0.0812(9) Uani 1 1 d . . .
H21A H 0.0628 0.4683 0.3024 0.122 Uiso 1 1 calc R . .
H21B H 0.1561 0.4265 0.2715 0.122 Uiso 1 1 calc R . .
H21C H 0.0775 0.3677 0.3133 0.122 Uiso 1 1 calc R . .
C22 C -0.0440(2) 0.4159(2) 0.1493(3) 0.1017(12) Uani 1 1 d . . .
H22A H -0.0742 0.3737 0.1916 0.152 Uiso 1 1 calc R . .
H22B H -0.0616 0.4072 0.0759 0.152 Uiso 1 1 calc R . .
H22C H -0.0615 0.4733 0.1704 0.152 Uiso 1 1 calc R . .
B1 B 0.4102(2) 0.1224(2) 0.1653(2) 0.0573(7) Uani 1 1 d . . .
B2 B 0.3750(2) 0.0951(2) 0.0347(2) 0.0567(7) Uani 1 1 d . . .
B3 B 0.3947(2) 0.0119(2) 0.1273(3) 0.0704(9) Uani 1 1 d . . .
B4 B 0.3569(2) 0.0487(2) 0.2513(3) 0.0695(9) Uani 1 1 d . . .
B5 B 0.3127(2) 0.1539(2) 0.2348(2) 0.0520(7) Uani 1 1 d . . .
B6 B 0.25525(19) 0.11018(19) 0.0187(2) 0.0509(7) Uani 1 1 d . . .
B7 B 0.2991(2) 0.0052(2) 0.0376(3) 0.0693(9) Uani 1 1 d . . .
B8 B 0.2870(3) -0.0234(2) 0.1722(3) 0.0752(10) Uani 1 1 d . . .
B9 B 0.2355(2) 0.0644(2) 0.2376(3) 0.0639(8) Uani 1 1 d . . .
B10 B 0.2001(2) 0.03843(19) 0.1056(3) 0.0638(8) Uani 1 1 d . . .
H1X H 0.4752(17) 0.1560(16) 0.1794(18) 0.061(7) Uiso 1 1 d . . .
H2X H 0.4142(18) 0.1142(16) -0.030(2) 0.065(7) Uiso 1 1 d . . .
H3X H 0.4514(18) -0.0297(17) 0.1226(19) 0.067(7) Uiso 1 1 d . . .
H4X H 0.3916(18) 0.0286(18) 0.328(2) 0.076(8) Uiso 1 1 d . . .
H5X H 0.3106(15) 0.2068(15) 0.2874(18) 0.051(6) Uiso 1 1 d . . .
H6X H 0.2219(15) 0.1414(15) -0.0459(18) 0.049(6) Uiso 1 1 d . . .
H7X H 0.2957(19) -0.0403(19) -0.024(2) 0.083(9) Uiso 1 1 d . . .
H8X H 0.273(2) -0.090(2) 0.199(2) 0.091(9) Uiso 1 1 d . . .
H9X H 0.1882(17) 0.0628(16) 0.3004(19) 0.062(7) Uiso 1 1 d . . .
H10X H 0.1314(19) 0.0223(17) 0.084(2) 0.071(8) Uiso 1 1 d . . .
H8 H 0.078(2) 0.1922(17) 0.317(2) 0.067(9) Uiso 1 1 d . . .
H9 H -0.071(3) 0.154(3) 0.348(3) 0.114(13) Uiso 1 1 d . . .
H10 H -0.181(3) 0.145(3) 0.209(3) 0.126(13) Uiso 1 1 d . . .
H11 H -0.124(2) 0.170(2) 0.036(3) 0.087(12) Uiso 1 1 d . . .
H12 H 0.0106(17) 0.1998(16) 0.011(2) 0.052(8) Uiso 1 1 d . . .
H16 H 0.351(2) 0.620(2) 0.194(3) 0.087(10) Uiso 1 1 d . . .
H17 H 0.424(3) 0.745(3) 0.174(3) 0.120(15) Uiso 1 1 d . . .
H18 H 0.420(2) 0.821(2) 0.014(3) 0.100(11) Uiso 1 1 d . . .
H19 H 0.334(2) 0.758(2) -0.119(3) 0.092(12) Uiso 1 1 d . . .
H20 H 0.257(2) 0.6379(19) -0.097(2) 0.070(9) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.644(2) . ?
P1 C4 1.842(2) . ?
P1 C1 1.878(2) . ?
P2 N2 1.651(2) . ?
P2 C13 1.776(3) . ?
P2 C4 1.836(2) . ?
N1 C6 1.451(3) . ?
N1 C5 1.468(3) . ?
N2 C22 1.438(3) . ?
N2 C21 1.452(4) . ?
C1 C2 1.624(3) . ?
C1 B1 1.706(3) . ?
C1 B2 1.708(4) . ?
C1 B6 1.716(3) . ?
C1 B5 1.732(3) . ?
C2 C3 1.506(3) . ?
C2 B10 1.711(4) . ?
C2 B9 1.711(4) . ?
C2 B5 1.715(4) . ?
C2 B6 1.733(4) . ?
C3 C4 1.342(3) . ?
C3 C7 1.488(3) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 C12 1.375(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.95(3) . ?
C9 C10 1.352(6) . ?
C9 H9 0.92(4) . ?
C10 C11 1.357(6) . ?
C10 H10 0.93(4) . ?
C11 C12 1.393(4) . ?
C11 H11 0.85(3) . ?
C12 H12 0.86(2) . ?
C13 C14 1.198(3) . ?
C14 C15 1.438(3) . ?
C15 C20 1.369(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.373(5) . ?
C16 H16 0.94(3) . ?
C17 C18 1.355(5) . ?
C17 H17 0.86(4) . ?
C18 C19 1.351(5) . ?
C18 H18 0.91(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.83(3) . ?
C20 H20 0.85(3) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
B1 B2 1.757(4) . ?
B1 B5 1.769(4) . ?
B1 B4 1.773(5) . ?
B1 B3 1.778(5) . ?
B1 H1X 1.09(2) . ?
B2 B3 1.749(5) . ?
B2 B6 1.761(4) . ?
B2 B7 1.772(5) . ?
B2 H2X 1.06(3) . ?
B3 B7 1.757(5) . ?
B3 B8 1.775(5) . ?
B3 B4 1.775(5) . ?
B3 H3X 1.05(3) . ?
B4 B5 1.750(4) . ?
B4 B8 1.782(5) . ?
B4 B9 1.784(5) . ?
B4 H4X 1.11(3) . ?
B5 B9 1.778(5) . ?
B5 H5X 1.05(2) . ?
B6 B7 1.749(4) . ?
B6 B10 1.774(4) . ?
B6 H6X 1.05(2) . ?
B7 B8 1.772(5) . ?
B7 B10 1.785(5) . ?
B7 H7X 1.05(3) . ?
B8 B10 1.766(5) . ?
B8 B9 1.768(5) . ?
B8 H8X 1.10(3) . ?
B9 B10 1.770(5) . ?
B9 H9X 1.07(2) . ?
B10 H10X 1.05(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C4 108.00(10) . . ?
N1 P1 C1 108.10(10) . . ?
C4 P1 C1 89.58(9) . . ?
N2 P2 C13 103.87(12) . . ?
N2 P2 C4 106.00(10) . . ?
C13 P2 C4 100.21(10) . . ?
C6 N1 C5 113.6(2) . . ?
C6 N1 P1 128.33(18) . . ?
C5 N1 P1 117.55(19) . . ?
C22 N2 C21 115.5(3) . . ?
C22 N2 P2 120.3(2) . . ?
C21 N2 P2 124.16(18) . . ?
C2 C1 B1 110.96(18) . . ?
C2 C1 B2 111.33(18) . . ?
B1 C1 B2 61.94(16) . . ?
C2 C1 B6 62.43(14) . . ?
B1 C1 B6 113.39(19) . . ?
B2 C1 B6 61.91(16) . . ?
C2 C1 B5 61.38(14) . . ?
B1 C1 B5 61.93(16) . . ?
B2 C1 B5 113.07(19) . . ?
B6 C1 B5 114.41(19) . . ?
C2 C1 P1 108.85(14) . . ?
B1 C1 P1 132.13(17) . . ?
B2 C1 P1 124.01(17) . . ?
B6 C1 P1 107.96(15) . . ?
B5 C1 P1 119.87(16) . . ?
C3 C2 C1 108.07(17) . . ?
C3 C2 B10 126.73(19) . . ?
C1 C2 B10 111.46(18) . . ?
C3 C2 B9 129.47(19) . . ?
C1 C2 B9 112.18(18) . . ?
B10 C2 B9 62.26(19) . . ?
C3 C2 B5 115.29(19) . . ?
C1 C2 B5 62.40(14) . . ?
B10 C2 B5 114.1(2) . . ?
B9 C2 B5 62.50(17) . . ?
C3 C2 B6 111.94(18) . . ?
C1 C2 B6 61.38(14) . . ?
B10 C2 B6 62.00(17) . . ?
B9 C2 B6 113.5(2) . . ?
B5 C2 B6 114.39(18) . . ?
C4 C3 C7 126.9(2) . . ?
C4 C3 C2 116.06(19) . . ?
C7 C3 C2 116.64(18) . . ?
C3 C4 P2 122.23(16) . . ?
C3 C4 P1 116.76(16) . . ?
P2 C4 P1 118.28(12) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 C3 120.1(2) . . ?
C8 C7 C3 121.0(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 122.1(17) . . ?
C7 C8 H8 117.7(17) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 122(2) . . ?
C8 C9 H9 117(2) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 122(2) . . ?
C11 C10 H10 118(2) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 134(2) . . ?
C12 C11 H11 105(2) . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.4(17) . . ?
C11 C12 H12 119.8(17) . . ?
C14 C13 P2 168.1(2) . . ?
C13 C14 C15 178.4(3) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C14 120.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 123(2) . . ?
C15 C16 H16 117.2(19) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 126(3) . . ?
C16 C17 H17 113(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 119(2) . . ?
C17 C18 H18 121(2) . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 125(2) . . ?
C20 C19 H19 114(2) . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 H20 117(2) . . ?
C19 C20 H20 123(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 B1 B2 59.10(15) . . ?
C1 B1 B5 59.76(14) . . ?
B2 B1 B5 109.0(2) . . ?
C1 B1 B4 104.9(2) . . ?
B2 B1 B4 107.8(2) . . ?
B5 B1 B4 59.24(17) . . ?
C1 B1 B3 104.4(2) . . ?
B2 B1 B3 59.30(19) . . ?
B5 B1 B3 107.5(2) . . ?
B4 B1 B3 60.0(2) . . ?
C1 B1 H1X 119.0(13) . . ?
B2 B1 H1X 118.9(13) . . ?
B5 B1 H1X 120.1(13) . . ?
B4 B1 H1X 127.2(13) . . ?
B3 B1 H1X 126.7(13) . . ?
C1 B2 B3 105.6(2) . . ?
C1 B2 B1 58.96(15) . . ?
B3 B2 B1 60.96(19) . . ?
C1 B2 B6 59.26(14) . . ?
B3 B2 B6 107.7(2) . . ?
B1 B2 B6 108.8(2) . . ?
C1 B2 B7 105.0(2) . . ?
B3 B2 B7 59.9(2) . . ?
B1 B2 B7 108.8(2) . . ?
B6 B2 B7 59.35(17) . . ?
C1 B2 H2X 116.7(14) . . ?
B3 B2 H2X 130.0(14) . . ?
B1 B2 H2X 120.8(14) . . ?
B6 B2 H2X 116.1(14) . . ?
B7 B2 H2X 126.3(14) . . ?
B2 B3 B7 60.70(19) . . ?
B2 B3 B8 108.5(2) . . ?
B7 B3 B8 60.2(2) . . ?
B2 B3 B4 108.0(2) . . ?
B7 B3 B4 108.7(2) . . ?
B8 B3 B4 60.2(2) . . ?
B2 B3 B1 59.74(18) . . ?
B7 B3 B1 108.5(2) . . ?
B8 B3 B1 108.1(2) . . ?
B4 B3 B1 59.85(19) . . ?
B2 B3 H3X 121.0(14) . . ?
B7 B3 H3X 122.0(14) . . ?
B8 B3 H3X 122.6(14) . . ?
B4 B3 H3X 121.4(14) . . ?
B1 B3 H3X 120.6(14) . . ?
B5 B4 B1 60.27(17) . . ?
B5 B4 B3 108.4(2) . . ?
B1 B4 B3 60.16(19) . . ?
B5 B4 B8 108.1(2) . . ?
B1 B4 B8 108.0(2) . . ?
B3 B4 B8 59.9(2) . . ?
B5 B4 B9 60.40(17) . . ?
B1 B4 B9 108.2(2) . . ?
B3 B4 B9 107.6(2) . . ?
B8 B4 B9 59.4(2) . . ?
B5 B4 H4X 120.7(14) . . ?
B1 B4 H4X 121.0(14) . . ?
B3 B4 H4X 122.0(14) . . ?
B8 B4 H4X 122.6(14) . . ?
B9 B4 H4X 122.0(14) . . ?
C2 B5 C1 56.22(13) . . ?
C2 B5 B4 105.0(2) . . ?
C1 B5 B4 104.7(2) . . ?
C2 B5 B1 103.90(19) . . ?
C1 B5 B1 58.31(15) . . ?
B4 B5 B1 60.49(18) . . ?
C2 B5 B9 58.64(16) . . ?
C1 B5 B9 104.2(2) . . ?
B4 B5 B9 60.73(19) . . ?
B1 B5 B9 108.6(2) . . ?
C2 B5 H5X 117.2(12) . . ?
C1 B5 H5X 118.1(12) . . ?
B4 B5 H5X 131.4(12) . . ?
B1 B5 H5X 124.9(13) . . ?
B9 B5 H5X 123.3(12) . . ?
C1 B6 C2 56.20(13) . . ?
C1 B6 B7 105.6(2) . . ?
C2 B6 B7 105.1(2) . . ?
C1 B6 B2 58.83(15) . . ?
C2 B6 B2 103.95(19) . . ?
B7 B6 B2 60.62(18) . . ?
C1 B6 B10 104.4(2) . . ?
C2 B6 B10 58.41(16) . . ?
B7 B6 B10 60.87(19) . . ?
B2 B6 B10 108.7(2) . . ?
C1 B6 H6X 115.5(12) . . ?
C2 B6 H6X 115.8(12) . . ?
B7 B6 H6X 133.1(12) . . ?
B2 B6 H6X 124.9(12) . . ?
B10 B6 H6X 124.1(12) . . ?
B6 B7 B3 107.9(2) . . ?
B6 B7 B2 60.02(17) . . ?
B3 B7 B2 59.42(19) . . ?
B6 B7 B8 108.0(2) . . ?
B3 B7 B8 60.4(2) . . ?
B2 B7 B8 107.6(2) . . ?
B6 B7 B10 60.26(17) . . ?
B3 B7 B10 107.8(3) . . ?
B2 B7 B10 107.7(2) . . ?
B8 B7 B10 59.5(2) . . ?
B6 B7 H7X 120.6(16) . . ?
B3 B7 H7X 122.0(15) . . ?
B2 B7 H7X 120.9(16) . . ?
B8 B7 H7X 123.1(16) . . ?
B10 B7 H7X 122.5(15) . . ?
B10 B8 B9 60.11(19) . . ?
B10 B8 B7 60.59(19) . . ?
B9 B8 B7 108.7(2) . . ?
B10 B8 B3 107.9(2) . . ?
B9 B8 B3 108.3(2) . . ?
B7 B8 B3 59.4(2) . . ?
B10 B8 B4 108.1(2) . . ?
B9 B8 B4 60.3(2) . . ?
B7 B8 B4 107.7(2) . . ?
B3 B8 B4 59.9(2) . . ?
B10 B8 H8X 120.7(16) . . ?
B9 B8 H8X 118.4(16) . . ?
B7 B8 H8X 123.9(16) . . ?
B3 B8 H8X 124.2(16) . . ?
B4 B8 H8X 120.8(16) . . ?
C2 B9 B8 104.4(2) . . ?
C2 B9 B10 58.87(16) . . ?
B8 B9 B10 59.9(2) . . ?
C2 B9 B5 58.86(15) . . ?
B8 B9 B5 107.5(2) . . ?
B10 B9 B5 108.3(2) . . ?
C2 B9 B4 103.7(2) . . ?
B8 B9 B4 60.2(2) . . ?
B10 B9 B4 107.9(2) . . ?
B5 B9 B4 58.88(18) . . ?
C2 B9 H9X 118.8(13) . . ?
B8 B9 H9X 128.9(13) . . ?
B10 B9 H9X 121.4(13) . . ?
B5 B9 H9X 117.3(13) . . ?
B4 B9 H9X 126.2(13) . . ?
C2 B10 B8 104.5(2) . . ?
C2 B10 B9 58.87(16) . . ?
B8 B10 B9 60.0(2) . . ?
C2 B10 B6 59.58(15) . . ?
B8 B10 B6 107.2(2) . . ?
B9 B10 B6 108.8(2) . . ?
C2 B10 B7 104.5(2) . . ?
B8 B10 B7 59.9(2) . . ?
B9 B10 B7 108.1(2) . . ?
B6 B10 B7 58.87(18) . . ?
C2 B10 H10X 117.7(14) . . ?
B8 B10 H10X 130.5(15) . . ?
B9 B10 H10X 122.3(14) . . ?
B6 B10 H10X 115.7(14) . . ?
B7 B10 H10X 125.6(14) . . ?

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


_database_code_depnum_ccdc_archive 'CCDC 976541'
