# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'F. Gabbai'
'Ghenwa Bouhadir'
'Didier Bourissou'
'Todd W. Hudnall'
'Youngmin Kim.'

_publ_contact_author_name        'F. Gabbai'
_publ_contact_author_email       FRANCOIS@TAMU.EDU

_publ_section_title              
;
Azide ion recognition in water/CHCl3
using a chelating phosphonium borane as a receptor
;

# Attachment 'n.cif'

data_n
_database_code_depnum_ccdc_archive 'CCDC 724078'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H39 B N3 P'
_chemical_formula_weight         567.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   17.702(2)
_cell_length_b                   8.9863(12)
_cell_length_c                   19.979(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.172(9)
_cell_angle_gamma                90.00
_cell_volume                     3165.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9385
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27389
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.00
_reflns_number_total             4956
_reflns_number_gt                3572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0557P)^2^+1.9300P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4956
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.46188(4) 0.64244(8) 0.15598(3) 0.0415(2) Uani 1 1 d . . .
N1 N 0.54512(13) 0.5051(2) 0.26408(10) 0.0463(5) Uani 1 1 d . . .
C1 C 0.43697(14) 0.4465(3) 0.15048(12) 0.0410(6) Uani 1 1 d . . .
B1 B 0.48377(19) 0.3794(4) 0.28088(16) 0.0518(8) Uani 1 1 d . . .
C2 C 0.44540(15) 0.3446(3) 0.20453(13) 0.0464(6) Uani 1 1 d . . .
N2 N 0.61229(15) 0.5131(3) 0.28201(12) 0.0591(6) Uani 1 1 d . . .
C3 C 0.42291(16) 0.1987(3) 0.18818(15) 0.0559(7) Uani 1 1 d . . .
H3A H 0.4246 0.1283 0.2231 0.067 Uiso 1 1 calc R . .
N3 N 0.67607(17) 0.5301(4) 0.29645(17) 0.0918(10) Uani 1 1 d . . .
C4 C 0.39853(16) 0.1515(3) 0.12427(15) 0.0571(8) Uani 1 1 d . . .
H4A H 0.3852 0.0514 0.1163 0.068 Uiso 1 1 calc R . .
C5 C 0.39387(17) 0.2526(3) 0.07187(14) 0.0558(8) Uani 1 1 d . . .
H5A H 0.3786 0.2217 0.0278 0.067 Uiso 1 1 calc R . .
C6 C 0.41200(15) 0.3990(3) 0.08535(13) 0.0494(7) Uani 1 1 d . . .
H6A H 0.4076 0.4687 0.0501 0.059 Uiso 1 1 calc R . .
C7 C 0.43800(16) 0.7493(3) 0.22728(13) 0.0495(7) Uani 1 1 d . . .
H7A H 0.4658 0.7112 0.2677 0.074 Uiso 1 1 calc R . .
H7B H 0.3840 0.7415 0.2314 0.074 Uiso 1 1 calc R . .
H7C H 0.4514 0.8527 0.2211 0.074 Uiso 1 1 calc R . .
C8 C 0.55889(14) 0.6723(3) 0.14041(12) 0.0448(6) Uani 1 1 d . . .
C9 C 0.59557(16) 0.5711(4) 0.10255(14) 0.0579(8) Uani 1 1 d . . .
H9A H 0.5702 0.4852 0.0858 0.070 Uiso 1 1 calc R . .
C10 C 0.66995(18) 0.5969(5) 0.08931(16) 0.0734(10) Uani 1 1 d . . .
H10A H 0.6948 0.5287 0.0631 0.088 Uiso 1 1 calc R . .
C11 C 0.70773(18) 0.7223(5) 0.11437(16) 0.0701(10) Uani 1 1 d . . .
H11A H 0.7583 0.7389 0.1055 0.084 Uiso 1 1 calc R . .
C12 C 0.67194(17) 0.8214(4) 0.15174(17) 0.0683(9) Uani 1 1 d . . .
H12A H 0.6978 0.9068 0.1685 0.082 Uiso 1 1 calc R . .
C13 C 0.59767(16) 0.7979(3) 0.16539(15) 0.0581(8) Uani 1 1 d . . .
H13A H 0.5734 0.8670 0.1916 0.070 Uiso 1 1 calc R . .
C14 C 0.40449(15) 0.7314(3) 0.08717(13) 0.0443(6) Uani 1 1 d . . .
C15 C 0.32622(16) 0.7435(3) 0.09080(15) 0.0541(7) Uani 1 1 d . . .
H15A H 0.3040 0.7030 0.1277 0.065 Uiso 1 1 calc R . .
C16 C 0.28141(18) 0.8148(4) 0.04027(17) 0.0659(9) Uani 1 1 d . . .
H16A H 0.2289 0.8230 0.0432 0.079 Uiso 1 1 calc R . .
C17 C 0.3130(2) 0.8738(4) -0.01423(17) 0.0708(9) Uani 1 1 d . . .
H17A H 0.2823 0.9217 -0.0485 0.085 Uiso 1 1 calc R . .
C18 C 0.3899(2) 0.8623(4) -0.01840(15) 0.0679(9) Uani 1 1 d . . .
H18A H 0.4116 0.9020 -0.0558 0.081 Uiso 1 1 calc R . .
C19 C 0.43582(17) 0.7925(3) 0.03210(14) 0.0551(7) Uani 1 1 d . . .
H19A H 0.4884 0.7865 0.0290 0.066 Uiso 1 1 calc R . .
C20 C 0.52620(19) 0.2293(3) 0.31151(15) 0.0625(8) Uani 1 1 d . . .
C21 C 0.5902(2) 0.1715(3) 0.28273(17) 0.0701(10) Uani 1 1 d . . .
C22 C 0.6320(2) 0.0505(4) 0.3138(2) 0.0887(12) Uani 1 1 d . . .
H22A H 0.6751 0.0151 0.2947 0.106 Uiso 1 1 calc R . .
C23 C 0.6102(3) -0.0161(4) 0.3716(3) 0.1020(16) Uani 1 1 d . . .
C24 C 0.5444(3) 0.0313(5) 0.3948(2) 0.1115(17) Uani 1 1 d . . .
H24A H 0.5269 -0.0186 0.4318 0.134 Uiso 1 1 calc R . .
C25 C 0.5021(2) 0.1482(4) 0.36730(19) 0.0850(12) Uani 1 1 d . . .
C26 C 0.6172(2) 0.2219(4) 0.21661(18) 0.0835(11) Uani 1 1 d . . .
H26A H 0.5861 0.3041 0.1988 0.125 Uiso 1 1 calc R . .
H26B H 0.6133 0.1400 0.1849 0.125 Uiso 1 1 calc R . .
H26C H 0.6697 0.2539 0.2238 0.125 Uiso 1 1 calc R . .
C27 C 0.6602(3) -0.1391(5) 0.4052(3) 0.162(3) Uani 1 1 d . . .
H27A H 0.6379 -0.1748 0.4448 0.243 Uiso 1 1 calc R . .
H27B H 0.7104 -0.0997 0.4182 0.243 Uiso 1 1 calc R . .
H27C H 0.6640 -0.2207 0.3739 0.243 Uiso 1 1 calc R . .
C28 C 0.4289(3) 0.1831(5) 0.3990(2) 0.1113(16) Uani 1 1 d . . .
H28A H 0.4235 0.1150 0.4359 0.167 Uiso 1 1 calc R . .
H28B H 0.3861 0.1718 0.3655 0.167 Uiso 1 1 calc R . .
H28C H 0.4307 0.2845 0.4156 0.167 Uiso 1 1 calc R . .
C29 C 0.42943(16) 0.4727(3) 0.32961(13) 0.0542(7) Uani 1 1 d . . .
C30 C 0.46529(18) 0.5496(4) 0.38628(14) 0.0648(9) Uani 1 1 d . . .
C31 C 0.4254(2) 0.6545(4) 0.42061(17) 0.0851(12) Uani 1 1 d . . .
H31A H 0.4515 0.7068 0.4563 0.102 Uiso 1 1 calc R . .
C32 C 0.3499(2) 0.6850(5) 0.4049(2) 0.0884(12) Uani 1 1 d . . .
C33 C 0.3135(2) 0.6024(4) 0.35397(17) 0.0750(10) Uani 1 1 d . . .
H33A H 0.2612 0.6174 0.3435 0.090 Uiso 1 1 calc R . .
C34 C 0.35027(17) 0.4967(4) 0.31688(14) 0.0602(8) Uani 1 1 d . . .
C35 C 0.5466(2) 0.5211(5) 0.41227(16) 0.0901(12) Uani 1 1 d . . .
H35A H 0.5601 0.5843 0.4509 0.135 Uiso 1 1 calc R . .
H35B H 0.5795 0.5432 0.3772 0.135 Uiso 1 1 calc R . .
H35C H 0.5526 0.4176 0.4254 0.135 Uiso 1 1 calc R . .
C36 C 0.3102(3) 0.8043(6) 0.4427(3) 0.139(2) Uani 1 1 d . . .
H36A H 0.2574 0.8106 0.4251 0.209 Uiso 1 1 calc R . .
H36B H 0.3347 0.8994 0.4372 0.209 Uiso 1 1 calc R . .
H36C H 0.3131 0.7788 0.4901 0.209 Uiso 1 1 calc R . .
C37 C 0.30044(17) 0.4104(4) 0.26513(16) 0.0740(10) Uani 1 1 d . . .
H37A H 0.2485 0.4449 0.2649 0.111 Uiso 1 1 calc R . .
H37B H 0.3028 0.3053 0.2762 0.111 Uiso 1 1 calc R . .
H37C H 0.3181 0.4255 0.2211 0.111 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0514(4) 0.0349(4) 0.0388(4) -0.0015(3) 0.0077(3) -0.0023(3)
N1 0.0489(14) 0.0440(14) 0.0461(13) 0.0044(10) 0.0047(10) -0.0031(11)
C1 0.0482(14) 0.0344(15) 0.0410(14) -0.0024(11) 0.0068(11) -0.0020(12)
B1 0.0619(19) 0.046(2) 0.0463(18) 0.0051(15) -0.0023(15) -0.0126(16)
C2 0.0539(15) 0.0386(16) 0.0466(15) -0.0003(12) 0.0045(12) -0.0043(13)
N2 0.0608(18) 0.0547(16) 0.0622(16) 0.0022(13) 0.0071(13) 0.0037(13)
C3 0.0714(19) 0.0405(17) 0.0543(17) 0.0063(14) -0.0015(14) -0.0080(15)
N3 0.0525(17) 0.108(3) 0.113(2) 0.000(2) -0.0025(16) 0.0055(17)
C4 0.0706(19) 0.0352(16) 0.0637(19) -0.0043(14) -0.0033(15) -0.0045(14)
C5 0.0747(19) 0.0455(18) 0.0461(16) -0.0095(14) -0.0007(14) -0.0011(15)
C6 0.0660(17) 0.0389(16) 0.0434(15) -0.0014(12) 0.0052(13) -0.0021(14)
C7 0.0625(17) 0.0405(16) 0.0463(15) -0.0027(12) 0.0097(13) 0.0026(13)
C8 0.0499(15) 0.0430(16) 0.0415(14) 0.0037(12) 0.0041(12) -0.0006(13)
C9 0.0593(18) 0.062(2) 0.0532(17) -0.0041(15) 0.0102(14) 0.0034(15)
C10 0.0584(19) 0.099(3) 0.065(2) 0.002(2) 0.0179(16) 0.013(2)
C11 0.0484(17) 0.099(3) 0.063(2) 0.022(2) 0.0061(15) -0.0018(19)
C12 0.0575(18) 0.073(2) 0.075(2) 0.0103(18) 0.0046(16) -0.0139(17)
C13 0.0586(17) 0.0518(19) 0.0645(19) -0.0008(15) 0.0084(14) -0.0094(15)
C14 0.0579(16) 0.0317(14) 0.0435(15) -0.0049(12) 0.0053(12) -0.0032(13)
C15 0.0560(17) 0.0469(18) 0.0588(18) 0.0011(14) 0.0021(14) -0.0059(14)
C16 0.0598(18) 0.059(2) 0.076(2) -0.0027(18) -0.0118(16) -0.0026(16)
C17 0.089(2) 0.052(2) 0.066(2) 0.0042(16) -0.0221(18) -0.0017(18)
C18 0.095(3) 0.058(2) 0.0498(17) 0.0100(15) 0.0004(17) -0.0029(18)
C19 0.0665(18) 0.0502(18) 0.0487(16) 0.0038(14) 0.0059(14) 0.0012(15)
C20 0.079(2) 0.0456(18) 0.0588(19) 0.0078(15) -0.0149(16) -0.0098(17)
C21 0.095(2) 0.0411(18) 0.068(2) -0.0023(16) -0.0272(19) -0.0008(18)
C22 0.106(3) 0.048(2) 0.103(3) -0.011(2) -0.045(2) 0.006(2)
C23 0.130(4) 0.045(2) 0.117(4) 0.027(2) -0.065(3) -0.017(2)
C24 0.128(4) 0.075(3) 0.120(4) 0.052(3) -0.053(3) -0.038(3)
C25 0.102(3) 0.062(2) 0.084(2) 0.031(2) -0.029(2) -0.029(2)
C26 0.103(3) 0.070(2) 0.076(2) -0.0119(19) 0.002(2) 0.029(2)
C27 0.166(5) 0.070(3) 0.229(6) 0.069(4) -0.102(5) -0.019(3)
C28 0.118(3) 0.115(4) 0.101(3) 0.059(3) 0.012(3) -0.037(3)
C29 0.0688(19) 0.0552(19) 0.0396(15) 0.0046(13) 0.0101(13) -0.0197(15)
C30 0.073(2) 0.080(2) 0.0422(16) -0.0043(16) 0.0128(15) -0.0313(18)
C31 0.103(3) 0.102(3) 0.055(2) -0.027(2) 0.030(2) -0.043(2)
C32 0.088(3) 0.099(3) 0.086(3) -0.024(2) 0.045(2) -0.027(2)
C33 0.072(2) 0.086(3) 0.071(2) -0.006(2) 0.0292(18) -0.015(2)
C34 0.0634(19) 0.066(2) 0.0523(17) 0.0030(16) 0.0141(15) -0.0162(16)
C35 0.091(3) 0.132(4) 0.0474(18) -0.010(2) 0.0039(17) -0.042(2)
C36 0.128(4) 0.154(5) 0.147(4) -0.073(4) 0.074(3) -0.027(3)
C37 0.0577(18) 0.101(3) 0.064(2) -0.0077(19) 0.0074(15) -0.0170(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C8 1.793(3) . ?
P1 C7 1.799(3) . ?
P1 C1 1.816(3) . ?
P1 C14 1.819(3) . ?
P1 N1 2.790(2) . ?
N1 N2 1.213(3) . ?
N1 B1 1.623(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.414(4) . ?
B1 C20 1.636(5) . ?
B1 C2 1.643(4) . ?
B1 C29 1.657(4) . ?
C2 C3 1.400(4) . ?
N2 N3 1.150(4) . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9400 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9400 . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.382(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9400 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9400 . ?
C11 C12 1.356(5) . ?
C11 H11A 0.9400 . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9400 . ?
C14 C19 1.389(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9400 . ?
C16 C17 1.375(5) . ?
C16 H16A 0.9400 . ?
C17 C18 1.375(5) . ?
C17 H17A 0.9400 . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9400 . ?
C20 C21 1.414(5) . ?
C20 C25 1.429(5) . ?
C21 C22 1.426(5) . ?
C21 C26 1.515(5) . ?
C22 C23 1.385(6) . ?
C22 H22A 0.9400 . ?
C23 C24 1.360(7) . ?
C23 C27 1.533(5) . ?
C24 C25 1.376(5) . ?
C24 H24A 0.9400 . ?
C25 C28 1.525(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.418(4) . ?
C29 C30 1.426(4) . ?
C30 C31 1.394(5) . ?
C30 C35 1.508(5) . ?
C31 C32 1.373(5) . ?
C31 H31A 0.9400 . ?
C32 C33 1.372(5) . ?
C32 C36 1.520(6) . ?
C33 C34 1.400(4) . ?
C33 H33A 0.9400 . ?
C34 C37 1.511(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?

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
C8 P1 C7 110.76(13) . . ?
C8 P1 C1 111.46(12) . . ?
C7 P1 C1 119.48(12) . . ?
C8 P1 C14 106.35(12) . . ?
C7 P1 C14 102.05(12) . . ?
C1 P1 C14 105.32(11) . . ?
C8 P1 N1 75.72(9) . . ?
C7 P1 N1 76.62(10) . . ?
C1 P1 N1 74.12(9) . . ?
C14 P1 N1 177.88(10) . . ?
N2 N1 B1 129.6(2) . . ?
N2 N1 P1 129.61(18) . . ?
B1 N1 P1 98.71(15) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 P1 113.95(19) . . ?
C2 C1 P1 125.00(19) . . ?
N1 B1 C20 111.0(2) . . ?
N1 B1 C2 99.7(2) . . ?
C20 B1 C2 109.1(2) . . ?
N1 B1 C29 101.8(2) . . ?
C20 B1 C29 118.0(2) . . ?
C2 B1 C29 115.4(2) . . ?
C3 C2 C1 114.8(2) . . ?
C3 C2 B1 118.7(2) . . ?
C1 C2 B1 126.3(2) . . ?
N3 N2 N1 175.1(3) . . ?
C4 C3 C2 124.3(3) . . ?
C4 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.3(3) . . ?
C9 C8 P1 120.1(2) . . ?
C13 C8 P1 120.6(2) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 P1 122.5(2) . . ?
C15 C14 P1 118.9(2) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
C21 C20 C25 115.8(3) . . ?
C21 C20 B1 120.6(3) . . ?
C25 C20 B1 123.6(3) . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 C26 124.9(3) . . ?
C22 C21 C26 114.6(4) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C24 C23 C22 117.5(4) . . ?
C24 C23 C27 123.7(5) . . ?
C22 C23 C27 118.9(5) . . ?
C23 C24 C25 123.6(4) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C24 C25 C20 120.8(4) . . ?
C24 C25 C28 116.3(4) . . ?
C20 C25 C28 122.9(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 115.5(3) . . ?
C34 C29 B1 126.0(2) . . ?
C30 C29 B1 118.1(3) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 C35 117.1(3) . . ?
C29 C30 C35 122.3(3) . . ?
C32 C31 C30 123.2(3) . . ?
C32 C31 H31A 118.4 . . ?
C30 C31 H31A 118.4 . . ?
C33 C32 C31 116.3(3) . . ?
C33 C32 C36 122.9(4) . . ?
C31 C32 C36 120.7(4) . . ?
C32 C33 C34 123.4(3) . . ?
C32 C33 H33A 118.3 . . ?
C34 C33 H33A 118.3 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 C37 116.1(3) . . ?
C29 C34 C37 123.4(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.041