# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Greg Robinson'
_publ_contact_author_email       robinson@chem.uga.edu

_publ_section_title              
;
Carbene-Stabilized Diphosphorus:
Bidentate Complexation of BH2+
;
loop_
_publ_author_name
'Yuzhong Wang'
'Yaoming Xie'
M.Abraham
'Pingrong Wei'
H.Schaefer
P.V.R.Schleyer
G.Robinson

# Attachment '- compound 2.cif'

data_j2
_database_code_depnum_ccdc_archive 'CCDC 828167'
#TrackingRef '- compound 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H97 B3 N4 O2 P2'
_chemical_formula_weight         1024.81

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'
O O 0.0106 0.0060 '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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.459(3)
_cell_length_b                   15.275(3)
_cell_length_c                   16.847(4)
_cell_angle_alpha                63.054(3)
_cell_angle_beta                 79.702(3)
_cell_angle_gamma                66.638(3)
_cell_volume                     3045.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7598
_cell_measurement_theta_min      2.500
_cell_measurement_theta_max      25.126

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34171
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.81
_reflns_number_total             11671
_reflns_number_gt                9200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Apex2 software package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. The B-H bonds were restrained
at 1.150 angstrom.

;

_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^)+(0.0883P)^2^+0.3162P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11671
_refine_ls_number_parameters     683
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.043
_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 0.17977(6) 0.83685(7) 0.32522(6) 0.02785(19) Uani 1 1 d . . .
P2 P 0.33172(6) 0.83592(7) 0.32773(6) 0.02724(19) Uani 1 1 d . . .
B1 B 0.2547(4) 0.7783(4) 0.4358(2) 0.0373(8) Uani 1 1 d D . .
H1A H 0.216(2) 0.832(2) 0.473(2) 0.035(9) Uiso 1 1 d D . .
H1B H 0.273(3) 0.6910(16) 0.474(3) 0.063(13) Uiso 1 1 d D . .
N1 N 0.14947(18) 0.6597(2) 0.34884(17) 0.0265(6) Uani 1 1 d . . .
N2 N 0.28804(19) 0.6584(2) 0.27638(18) 0.0268(6) Uani 1 1 d . . .
N3 N 0.22566(19) 1.0588(2) 0.29447(17) 0.0258(6) Uani 1 1 d . . .
N4 N 0.36623(19) 0.9762(2) 0.36758(17) 0.0246(6) Uani 1 1 d . . .
C1 C 0.2124(2) 0.7141(2) 0.3145(2) 0.0237(6) Uani 1 1 d . . .
C2 C 0.1841(2) 0.5712(3) 0.3331(2) 0.0329(8) Uani 1 1 d . . .
H2 H 0.1533 0.5222 0.3499 0.039 Uiso 1 1 calc R . .
C3 C 0.2718(2) 0.5698(3) 0.2883(2) 0.0323(8) Uani 1 1 d . . .
H3 H 0.3135 0.5187 0.2691 0.039 Uiso 1 1 calc R . .
C4 C 0.3679(2) 0.6896(3) 0.2201(2) 0.0297(7) Uani 1 1 d . . .
C5 C 0.4629(2) 0.6477(3) 0.2573(2) 0.0288(7) Uani 1 1 d . . .
C6 C 0.5383(3) 0.6747(3) 0.1999(3) 0.0376(8) Uani 1 1 d . . .
H6 H 0.6035 0.6463 0.2215 0.045 Uiso 1 1 calc R . .
C7 C 0.5191(3) 0.7416(3) 0.1127(3) 0.0442(9) Uani 1 1 d . . .
H7 H 0.5707 0.7608 0.0763 0.053 Uiso 1 1 calc R . .
C8 C 0.4247(3) 0.7816(3) 0.0774(3) 0.0449(9) Uani 1 1 d . . .
H8 H 0.4135 0.8270 0.0173 0.054 Uiso 1 1 calc R . .
C9 C 0.3460(3) 0.7551(3) 0.1301(2) 0.0372(8) Uani 1 1 d . . .
C10 C 0.2429(3) 0.7969(3) 0.0896(3) 0.0434(9) Uani 1 1 d . . .
H10 H 0.2040 0.7557 0.1327 0.052 Uiso 1 1 calc R . .
C11 C 0.1855(3) 0.9121(3) 0.0723(3) 0.0558(11) Uani 1 1 d . . .
H11A H 0.1186 0.9339 0.0521 0.084 Uiso 1 1 calc R . .
H11B H 0.2199 0.9550 0.0275 0.084 Uiso 1 1 calc R . .
H11C H 0.1818 0.9199 0.1263 0.084 Uiso 1 1 calc R . .
C12 C 0.2504(4) 0.7830(4) 0.0046(3) 0.0675(13) Uani 1 1 d . . .
H12A H 0.1840 0.8042 -0.0162 0.101 Uiso 1 1 calc R . .
H12B H 0.2869 0.7104 0.0164 0.101 Uiso 1 1 calc R . .
H12C H 0.2851 0.8256 -0.0401 0.101 Uiso 1 1 calc R . .
C13 C 0.4870(2) 0.5720(3) 0.3540(2) 0.0317(8) Uani 1 1 d . . .
H13 H 0.4233 0.5800 0.3870 0.038 Uiso 1 1 calc R . .
C14 C 0.5559(3) 0.5934(3) 0.3962(3) 0.0380(8) Uani 1 1 d . . .
H14A H 0.5687 0.5427 0.4571 0.057 Uiso 1 1 calc R . .
H14B H 0.5239 0.6629 0.3938 0.057 Uiso 1 1 calc R . .
H14C H 0.6184 0.5880 0.3642 0.057 Uiso 1 1 calc R . .
C15 C 0.5329(3) 0.4584(3) 0.3643(3) 0.0436(9) Uani 1 1 d . . .
H15A H 0.4876 0.4448 0.3399 0.065 Uiso 1 1 calc R . .
H15B H 0.5439 0.4111 0.4262 0.065 Uiso 1 1 calc R . .
H15C H 0.5959 0.4479 0.3331 0.065 Uiso 1 1 calc R . .
C16 C 0.0542(2) 0.6958(2) 0.3909(2) 0.0252(7) Uani 1 1 d . . .
C17 C 0.0499(2) 0.6524(2) 0.4836(2) 0.0273(7) Uani 1 1 d . . .
C18 C -0.0429(2) 0.6901(3) 0.5211(2) 0.0303(7) Uani 1 1 d . . .
H18 H -0.0497 0.6630 0.5827 0.036 Uiso 1 1 calc R . .
C19 C -0.1254(2) 0.7677(3) 0.4677(3) 0.0339(8) Uani 1 1 d . . .
H19 H -0.1863 0.7929 0.4940 0.041 Uiso 1 1 calc R . .
C20 C -0.1183(2) 0.8070(3) 0.3778(2) 0.0324(8) Uani 1 1 d . . .
H20 H -0.1749 0.8582 0.3437 0.039 Uiso 1 1 calc R . .
C21 C -0.0281(2) 0.7728(2) 0.3346(2) 0.0293(7) Uani 1 1 d . . .
C22 C -0.0221(3) 0.8141(3) 0.2338(2) 0.0382(8) Uani 1 1 d . . .
H22 H 0.0478 0.8081 0.2170 0.046 Uiso 1 1 calc R . .
C23 C -0.0464(3) 0.7464(3) 0.2028(3) 0.0486(10) Uani 1 1 d . . .
H23A H -0.0033 0.6742 0.2330 0.073 Uiso 1 1 calc R . .
H23B H -0.0357 0.7696 0.1397 0.073 Uiso 1 1 calc R . .
H23C H -0.1155 0.7524 0.2161 0.073 Uiso 1 1 calc R . .
C24 C -0.0873(3) 0.9290(3) 0.1864(3) 0.0493(10) Uani 1 1 d . . .
H24A H -0.0794 0.9514 0.1232 0.074 Uiso 1 1 calc R . .
H24B H -0.0671 0.9706 0.2040 0.074 Uiso 1 1 calc R . .
H24C H -0.1566 0.9381 0.2021 0.074 Uiso 1 1 calc R . .
C25 C 0.1377(2) 0.5647(3) 0.5429(2) 0.0291(7) Uani 1 1 d . . .
H25 H 0.1990 0.5606 0.5066 0.035 Uiso 1 1 calc R . .
C26 C 0.1526(3) 0.5836(3) 0.6196(3) 0.0381(8) Uani 1 1 d . . .
H26A H 0.2102 0.5272 0.6539 0.057 Uiso 1 1 calc R . .
H26B H 0.0938 0.5868 0.6568 0.057 Uiso 1 1 calc R . .
H26C H 0.1633 0.6490 0.5968 0.057 Uiso 1 1 calc R . .
C27 C 0.1233(3) 0.4592(3) 0.5784(3) 0.0435(9) Uani 1 1 d . . .
H27A H 0.1797 0.4041 0.6151 0.065 Uiso 1 1 calc R . .
H27B H 0.1185 0.4455 0.5293 0.065 Uiso 1 1 calc R . .
H27C H 0.0626 0.4620 0.6130 0.065 Uiso 1 1 calc R . .
C28 C 0.3017(2) 0.9639(2) 0.3278(2) 0.0243(6) Uani 1 1 d . . .
C29 C 0.2440(2) 1.1302(3) 0.3133(2) 0.0306(7) Uani 1 1 d . . .
H29 H 0.2037 1.2006 0.2969 0.037 Uiso 1 1 calc R . .
C30 C 0.3303(2) 1.0788(2) 0.3596(2) 0.0297(7) Uani 1 1 d . . .
H30 H 0.3604 1.1066 0.3820 0.036 Uiso 1 1 calc R . .
C31 C 0.4568(2) 0.8952(2) 0.4156(2) 0.0263(7) Uani 1 1 d . . .
C32 C 0.4539(2) 0.8507(2) 0.5075(2) 0.0278(7) Uani 1 1 d . . .
C33 C 0.5429(2) 0.7743(3) 0.5531(2) 0.0312(7) Uani 1 1 d . . .
H33 H 0.5436 0.7431 0.6150 0.037 Uiso 1 1 calc R . .
C34 C 0.6299(2) 0.7448(3) 0.5067(3) 0.0357(8) Uani 1 1 d . . .
H34 H 0.6885 0.6936 0.5377 0.043 Uiso 1 1 calc R . .
C35 C 0.6304(2) 0.7905(3) 0.4154(3) 0.0333(8) Uani 1 1 d . . .
H35 H 0.6898 0.7695 0.3857 0.040 Uiso 1 1 calc R . .
C36 C 0.5447(2) 0.8672(3) 0.3655(2) 0.0295(7) Uani 1 1 d . . .
C37 C 0.5445(3) 0.9172(3) 0.2643(2) 0.0340(8) Uani 1 1 d . . .
H37 H 0.4813 0.9230 0.2452 0.041 Uiso 1 1 calc R . .
C38 C 0.5473(3) 1.0272(3) 0.2241(3) 0.0419(9) Uani 1 1 d . . .
H38A H 0.5451 1.0555 0.1604 0.063 Uiso 1 1 calc R . .
H38B H 0.6082 1.0245 0.2419 0.063 Uiso 1 1 calc R . .
H38C H 0.4903 1.0713 0.2446 0.063 Uiso 1 1 calc R . .
C39 C 0.6309(3) 0.8495(3) 0.2257(3) 0.0462(9) Uani 1 1 d . . .
H39A H 0.6262 0.8828 0.1619 0.069 Uiso 1 1 calc R . .
H39B H 0.6263 0.7813 0.2476 0.069 Uiso 1 1 calc R . .
H39C H 0.6941 0.8418 0.2434 0.069 Uiso 1 1 calc R . .
C40 C 0.3593(2) 0.8840(3) 0.5593(2) 0.0288(7) Uani 1 1 d . . .
H40 H 0.3021 0.9254 0.5180 0.035 Uiso 1 1 calc R . .
C41 C 0.3379(3) 0.7897(3) 0.6337(2) 0.0365(8) Uani 1 1 d . . .
H41A H 0.2786 0.8139 0.6655 0.055 Uiso 1 1 calc R . .
H41B H 0.3941 0.7467 0.6739 0.055 Uiso 1 1 calc R . .
H41C H 0.3274 0.7491 0.6087 0.055 Uiso 1 1 calc R . .
C42 C 0.3692(3) 0.9540(3) 0.5971(3) 0.0405(9) Uani 1 1 d . . .
H42A H 0.3094 0.9747 0.6298 0.061 Uiso 1 1 calc R . .
H42B H 0.3779 1.0155 0.5492 0.061 Uiso 1 1 calc R . .
H42C H 0.4265 0.9157 0.6361 0.061 Uiso 1 1 calc R . .
C43 C 0.1533(2) 1.0935(2) 0.2277(2) 0.0288(7) Uani 1 1 d . . .
C44 C 0.0536(2) 1.1020(2) 0.2534(2) 0.0316(8) Uani 1 1 d . . .
C45 C -0.0138(3) 1.1457(3) 0.1844(3) 0.0394(9) Uani 1 1 d . . .
H45 H -0.0813 1.1546 0.1976 0.047 Uiso 1 1 calc R . .
C46 C 0.0169(3) 1.1762(3) 0.0967(3) 0.0442(9) Uani 1 1 d . . .
H46 H -0.0297 1.2039 0.0522 0.053 Uiso 1 1 calc R . .
C47 C 0.1147(3) 1.1662(3) 0.0746(3) 0.0415(9) Uani 1 1 d . . .
H47 H 0.1340 1.1871 0.0151 0.050 Uiso 1 1 calc R . .
C48 C 0.1864(3) 1.1253(3) 0.1399(2) 0.0342(8) Uani 1 1 d . . .
C49 C 0.2928(3) 1.1236(3) 0.1156(2) 0.0403(8) Uani 1 1 d . . .
H49 H 0.3324 1.0823 0.1707 0.048 Uiso 1 1 calc R . .
C50 C 0.3432(3) 1.0716(4) 0.0526(3) 0.0556(11) Uani 1 1 d . . .
H50A H 0.3414 1.0019 0.0783 0.083 Uiso 1 1 calc R . .
H50B H 0.4119 1.0677 0.0432 0.083 Uiso 1 1 calc R . .
H50C H 0.3080 1.1124 -0.0033 0.083 Uiso 1 1 calc R . .
C51 C 0.2936(3) 1.2351(3) 0.0770(3) 0.0484(10) Uani 1 1 d . . .
H51A H 0.3619 1.2327 0.0667 0.073 Uiso 1 1 calc R . .
H51B H 0.2622 1.2658 0.1182 0.073 Uiso 1 1 calc R . .
H51C H 0.2572 1.2770 0.0217 0.073 Uiso 1 1 calc R . .
C52 C 0.0212(2) 1.0731(3) 0.3500(2) 0.0331(8) Uani 1 1 d . . .
H52 H 0.0814 1.0270 0.3876 0.040 Uiso 1 1 calc R . .
C53 C -0.0270(3) 1.1735(3) 0.3663(3) 0.0452(10) Uani 1 1 d . . .
H53A H 0.0180 1.2117 0.3461 0.068 Uiso 1 1 calc R . .
H53B H -0.0395 1.1544 0.4288 0.068 Uiso 1 1 calc R . .
H53C H -0.0894 1.2169 0.3342 0.068 Uiso 1 1 calc R . .
C54 C -0.0520(3) 1.0155(3) 0.3775(3) 0.0449(9) Uani 1 1 d . . .
H54A H -0.0211 0.9517 0.3693 0.067 Uiso 1 1 calc R . .
H54B H -0.1117 1.0595 0.3416 0.067 Uiso 1 1 calc R . .
H54C H -0.0696 0.9987 0.4390 0.067 Uiso 1 1 calc R . .
O1 O 0.4446(2) 0.4006(2) 0.2166(2) 0.0617(8) Uani 1 1 d . . .
C55 C 0.4978(5) 0.4621(4) 0.1498(3) 0.0768(15) Uani 1 1 d . . .
H55A H 0.5346 0.4835 0.1760 0.092 Uiso 1 1 calc R . .
H55B H 0.4516 0.5244 0.1053 0.092 Uiso 1 1 calc R . .
C56 C 0.5686(5) 0.3903(4) 0.1094(4) 0.0834(17) Uani 1 1 d . . .
H56A H 0.5864 0.4298 0.0490 0.100 Uiso 1 1 calc R . .
H56B H 0.6295 0.3438 0.1446 0.100 Uiso 1 1 calc R . .
C57 C 0.4289(4) 0.3377(5) 0.1823(4) 0.0759(15) Uani 1 1 d . . .
H57A H 0.3616 0.3702 0.1576 0.091 Uiso 1 1 calc R . .
H57B H 0.4363 0.2683 0.2294 0.091 Uiso 1 1 calc R . .
C58 C 0.5058(5) 0.3294(5) 0.1116(4) 0.096(2) Uani 1 1 d . . .
H58A H 0.5476 0.2564 0.1259 0.116 Uiso 1 1 calc R . .
H58B H 0.4737 0.3600 0.0544 0.116 Uiso 1 1 calc R . .
O2 O 0.7764(2) 0.5781(2) 0.1446(2) 0.0670(9) Uani 1 1 d . . .
C59 C 0.7495(5) 0.5091(4) 0.1280(4) 0.093(2) Uani 1 1 d D . .
H59A H 0.7050 0.4819 0.1746 0.111 Uiso 1 1 calc R . .
H59B H 0.7138 0.5468 0.0718 0.111 Uiso 1 1 calc R . .
C60 C 0.8381(9) 0.4229(6) 0.1248(8) 0.206(6) Uani 1 1 d D . .
H60A H 0.8339 0.4069 0.0763 0.248 Uiso 1 1 calc R . .
H60B H 0.8473 0.3603 0.1803 0.248 Uiso 1 1 calc R . .
C61 C 0.9187(5) 0.4613(12) 0.1105(8) 0.215(8) Uani 1 1 d D . .
H61A H 0.9418 0.4795 0.0493 0.258 Uiso 1 1 calc R . .
H61B H 0.9750 0.4069 0.1493 0.258 Uiso 1 1 calc R . .
C62 C 0.8823(4) 0.5563(6) 0.1295(5) 0.122(3) Uani 1 1 d D . .
H62A H 0.9154 0.5417 0.1817 0.146 Uiso 1 1 calc R . .
H62B H 0.8947 0.6152 0.0792 0.146 Uiso 1 1 calc R . .
B2 B 0.1418(4) 0.4164(4) 0.2477(4) 0.0534(12) Uani 1 1 d D . .
H1C H 0.167(4) 0.458(3) 0.180(2) 0.12(2) Uiso 1 1 d D . .
H2A H 0.222(3) 0.371(3) 0.294(2) 0.045(10) Uiso 1 1 d . . .
H2B H 0.126(3) 0.363(3) 0.231(3) 0.060(12) Uiso 1 1 d . . .
H2C H 0.075(3) 0.470(3) 0.276(3) 0.064(13) Uiso 1 1 d . . .
B3 B 0.1660(6) 0.5432(6) 0.1105(5) 0.093(2) Uani 1 1 d D . .
H3A H 0.2332 0.5829 0.1087 0.150 Uiso 1 1 d . . .
H3B H 0.2195 0.4937 0.0619 0.150 Uiso 1 1 d . . .
H3C H 0.0775 0.5694 0.0896 0.150 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0141(4) 0.0256(4) 0.0448(5) -0.0197(4) -0.0002(4) -0.0023(3)
P2 0.0153(4) 0.0237(4) 0.0446(5) -0.0194(4) 0.0015(4) -0.0036(3)
B1 0.049(2) 0.039(2) 0.0312(19) -0.015(2) 0.001(2) -0.0247(19)
N1 0.0161(12) 0.0283(14) 0.0382(16) -0.0191(12) 0.0016(11) -0.0058(11)
N2 0.0184(13) 0.0284(14) 0.0377(15) -0.0196(12) 0.0032(11) -0.0070(11)
N3 0.0191(13) 0.0218(13) 0.0309(14) -0.0109(11) -0.0003(11) -0.0019(11)
N4 0.0211(13) 0.0199(13) 0.0321(14) -0.0122(11) -0.0001(11) -0.0053(11)
C1 0.0147(14) 0.0254(16) 0.0301(17) -0.0138(14) 0.0003(13) -0.0039(12)
C2 0.0219(16) 0.0296(18) 0.054(2) -0.0261(17) 0.0039(16) -0.0080(14)
C3 0.0234(17) 0.0331(18) 0.051(2) -0.0287(17) 0.0027(15) -0.0090(14)
C4 0.0227(16) 0.0336(18) 0.0391(19) -0.0243(16) 0.0085(14) -0.0094(14)
C5 0.0199(16) 0.0281(17) 0.0420(19) -0.0223(15) 0.0079(14) -0.0066(13)
C6 0.0204(17) 0.043(2) 0.056(2) -0.0308(19) 0.0107(16) -0.0099(15)
C7 0.031(2) 0.053(2) 0.055(2) -0.031(2) 0.0178(17) -0.0197(18)
C8 0.049(2) 0.052(2) 0.034(2) -0.0193(18) 0.0090(18) -0.021(2)
C9 0.0302(19) 0.040(2) 0.043(2) -0.0240(17) 0.0042(16) -0.0087(16)
C10 0.040(2) 0.055(2) 0.039(2) -0.0239(19) 0.0035(16) -0.0173(18)
C11 0.042(2) 0.052(2) 0.057(3) -0.012(2) -0.006(2) -0.0107(19)
C12 0.055(3) 0.099(4) 0.062(3) -0.051(3) -0.001(2) -0.020(3)
C13 0.0162(15) 0.0275(17) 0.050(2) -0.0207(16) 0.0027(14) -0.0032(13)
C14 0.0270(18) 0.0298(19) 0.054(2) -0.0197(17) -0.0059(16) -0.0026(15)
C15 0.034(2) 0.030(2) 0.068(3) -0.0255(19) 0.0002(18) -0.0068(16)
C16 0.0143(14) 0.0239(16) 0.0394(18) -0.0174(14) 0.0027(13) -0.0050(12)
C17 0.0170(15) 0.0222(16) 0.045(2) -0.0174(15) 0.0019(13) -0.0056(13)
C18 0.0192(16) 0.0313(18) 0.0412(19) -0.0187(16) 0.0020(14) -0.0068(14)
C19 0.0130(15) 0.0313(18) 0.062(2) -0.0278(18) 0.0070(15) -0.0056(13)
C20 0.0148(15) 0.0292(17) 0.051(2) -0.0182(16) 0.0003(14) -0.0045(13)
C21 0.0163(14) 0.0264(17) 0.0440(19) -0.0154(15) -0.0001(14) -0.0058(12)
C22 0.0186(16) 0.045(2) 0.045(2) -0.0129(17) -0.0034(15) -0.0122(15)
C23 0.046(2) 0.047(2) 0.050(2) -0.026(2) -0.0065(19) -0.0043(19)
C24 0.047(2) 0.045(2) 0.049(2) -0.0125(19) -0.0101(19) -0.0145(19)
C25 0.0163(15) 0.0259(17) 0.0415(19) -0.0149(15) 0.0029(14) -0.0046(13)
C26 0.0262(18) 0.040(2) 0.046(2) -0.0213(18) -0.0011(16) -0.0056(16)
C27 0.0293(19) 0.0257(19) 0.068(3) -0.0178(18) -0.0033(18) -0.0033(15)
C28 0.0183(14) 0.0234(16) 0.0260(15) -0.0093(14) 0.0030(13) -0.0053(12)
C29 0.0294(17) 0.0210(16) 0.0390(19) -0.0145(15) 0.0013(15) -0.0051(14)
C30 0.0268(17) 0.0214(16) 0.0427(19) -0.0172(15) 0.0014(14) -0.0067(13)
C31 0.0150(14) 0.0210(16) 0.0413(19) -0.0148(15) -0.0027(13) -0.0019(12)
C32 0.0201(16) 0.0240(16) 0.0437(19) -0.0204(15) 0.0002(14) -0.0052(13)
C33 0.0200(16) 0.0256(17) 0.043(2) -0.0141(15) -0.0039(14) -0.0020(13)
C34 0.0177(16) 0.0283(18) 0.058(2) -0.0185(17) -0.0023(15) -0.0040(14)
C35 0.0170(16) 0.0284(18) 0.056(2) -0.0226(18) 0.0021(15) -0.0047(13)
C36 0.0217(16) 0.0298(17) 0.0452(19) -0.0218(16) 0.0038(14) -0.0116(14)
C37 0.0244(17) 0.043(2) 0.0412(19) -0.0227(17) 0.0051(15) -0.0150(15)
C38 0.041(2) 0.047(2) 0.043(2) -0.0209(18) 0.0044(17) -0.0198(18)
C39 0.040(2) 0.054(2) 0.058(2) -0.037(2) 0.0151(19) -0.0198(19)
C40 0.0226(16) 0.0252(17) 0.0346(18) -0.0162(14) 0.0018(13) -0.0014(13)
C41 0.0258(17) 0.0300(19) 0.042(2) -0.0143(16) 0.0015(15) -0.0001(14)
C42 0.0339(19) 0.039(2) 0.052(2) -0.0286(18) -0.0009(17) -0.0044(16)
C43 0.0215(16) 0.0220(16) 0.0375(18) -0.0125(14) -0.0047(14) -0.0008(13)
C44 0.0201(16) 0.0183(16) 0.050(2) -0.0160(15) -0.0020(15) 0.0014(13)
C45 0.0275(18) 0.0296(19) 0.058(2) -0.0179(18) -0.0094(17) -0.0036(15)
C46 0.042(2) 0.039(2) 0.045(2) -0.0143(18) -0.0175(18) -0.0046(17)
C47 0.039(2) 0.042(2) 0.037(2) -0.0138(17) -0.0048(17) -0.0092(17)
C48 0.0305(19) 0.0271(17) 0.0380(19) -0.0124(15) -0.0015(15) -0.0046(14)
C49 0.037(2) 0.037(2) 0.0342(19) -0.0109(16) 0.0056(16) -0.0094(16)
C50 0.049(2) 0.063(3) 0.061(3) -0.034(2) 0.021(2) -0.025(2)
C51 0.045(2) 0.050(2) 0.048(2) -0.0187(19) 0.0107(19) -0.0219(19)
C52 0.0184(16) 0.0283(18) 0.043(2) -0.0143(16) 0.0002(14) 0.0002(14)
C53 0.039(2) 0.042(2) 0.055(2) -0.030(2) 0.0090(18) -0.0076(18)
C54 0.0287(19) 0.036(2) 0.064(3) -0.0229(19) 0.0135(18) -0.0091(16)
O1 0.0628(19) 0.0634(19) 0.067(2) -0.0400(17) 0.0101(16) -0.0197(16)
C55 0.106(4) 0.071(3) 0.067(3) -0.041(3) 0.023(3) -0.041(3)
C56 0.104(4) 0.075(4) 0.074(3) -0.039(3) 0.033(3) -0.041(3)
C57 0.063(3) 0.096(4) 0.090(4) -0.066(3) 0.003(3) -0.019(3)
C58 0.119(5) 0.109(5) 0.105(5) -0.076(4) 0.056(4) -0.069(4)
O2 0.0386(16) 0.0571(19) 0.087(2) -0.0255(17) 0.0023(15) -0.0060(14)
C59 0.118(5) 0.061(3) 0.107(5) -0.048(3) 0.056(4) -0.048(3)
C60 0.254(14) 0.080(6) 0.203(11) -0.081(7) -0.041(10) 0.061(7)
C61 0.039(4) 0.412(19) 0.266(13) -0.287(15) -0.020(5) 0.028(7)
C62 0.059(4) 0.116(6) 0.101(5) 0.033(4) -0.019(3) -0.029(4)
B2 0.057(3) 0.039(3) 0.068(3) -0.027(3) 0.004(3) -0.017(2)
B3 0.101(6) 0.110(6) 0.071(4) -0.030(4) 0.006(4) -0.053(5)

_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 C1 1.830(3) . ?
P1 B1 1.972(4) . ?
P1 P2 2.1993(11) . ?
P2 C28 1.828(3) . ?
P2 B1 1.982(4) . ?
B1 H1A 1.169(18) . ?
B1 H1B 1.125(19) . ?
N1 C1 1.351(4) . ?
N1 C2 1.375(4) . ?
N1 C16 1.452(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.384(4) . ?
N2 C4 1.447(4) . ?
N3 C28 1.358(4) . ?
N3 C29 1.389(4) . ?
N3 C43 1.443(4) . ?
N4 C28 1.354(4) . ?
N4 C30 1.390(4) . ?
N4 C31 1.445(4) . ?
C2 C3 1.353(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C9 1.394(5) . ?
C5 C6 1.382(5) . ?
C5 C13 1.514(5) . ?
C6 C7 1.356(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.519(5) . ?
C10 C11 1.528(6) . ?
C10 C12 1.519(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.525(5) . ?
C13 C15 1.529(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.393(5) . ?
C16 C21 1.408(4) . ?
C17 C18 1.396(4) . ?
C17 C25 1.515(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.521(5) . ?
C22 C24 1.515(5) . ?
C22 C23 1.519(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.512(5) . ?
C25 C27 1.532(5) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.341(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 C36 1.422(4) . ?
C32 C33 1.399(5) . ?
C32 C40 1.522(4) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.520(5) . ?
C37 C39 1.532(5) . ?
C37 C38 1.516(5) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.530(5) . ?
C40 C41 1.523(5) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.389(5) . ?
C43 C44 1.402(5) . ?
C44 C45 1.390(5) . ?
C44 C52 1.517(5) . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.362(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.394(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.514(5) . ?
C49 C51 1.528(5) . ?
C49 C50 1.521(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.543(5) . ?
C52 C54 1.518(5) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O1 C55 1.430(6) . ?
O1 C57 1.426(6) . ?
C55 C56 1.500(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C58 1.522(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.492(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O2 C59 1.405(6) . ?
O2 C62 1.433(6) . ?
C59 C60 1.441(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.440(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.497(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
B2 H1C 1.103(18) . ?
B2 H2A 1.28(4) . ?
B2 H2B 1.09(4) . ?
B2 H2C 1.18(4) . ?
B3 H1C 1.296(18) . ?
B3 H3A 1.324(7) . ?
B3 H3B 1.308(8) . ?
B3 H3C 1.244(8) . ?

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
C1 P1 B1 98.15(18) . . ?
C1 P1 P2 99.79(9) . . ?
B1 P1 P2 56.43(13) . . ?
C28 P2 B1 97.52(18) . . ?
C28 P2 P1 100.87(10) . . ?
B1 P2 P1 56.00(13) . . ?
P1 B1 P2 67.57(12) . . ?
P1 B1 H1A 109.1(17) . . ?
P2 B1 H1A 115.7(17) . . ?
P1 B1 H1B 112(2) . . ?
P2 B1 H1B 121(2) . . ?
H1A B1 H1B 119(3) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C16 123.5(3) . . ?
C2 N1 C16 125.0(3) . . ?
C1 N2 C3 109.9(3) . . ?
C1 N2 C4 127.4(3) . . ?
C3 N2 C4 122.1(3) . . ?
C28 N3 C29 109.5(3) . . ?
C28 N3 C43 126.6(3) . . ?
C29 N3 C43 121.4(3) . . ?
C28 N4 C30 109.9(3) . . ?
C28 N4 C31 126.3(3) . . ?
C30 N4 C31 123.8(3) . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 P1 119.0(2) . . ?
N2 C1 P1 135.9(2) . . ?
C3 C2 N1 106.1(3) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
N2 C3 C2 107.4(3) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C5 C4 C9 123.9(3) . . ?
C5 C4 N2 118.5(3) . . ?
C9 C4 N2 117.5(3) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C13 123.4(3) . . ?
C6 C5 C13 120.0(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.1(3) . . ?
C4 C9 C10 123.5(3) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C11 111.7(3) . . ?
C9 C10 C12 111.7(3) . . ?
C11 C10 C12 110.4(4) . . ?
C9 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C5 113.5(3) . . ?
C14 C13 C15 110.1(3) . . ?
C5 C13 C15 110.4(3) . . ?
C14 C13 H13 107.5 . . ?
C5 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.4(3) . . ?
C17 C16 N1 118.3(3) . . ?
C21 C16 N1 117.3(3) . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C25 123.5(3) . . ?
C18 C17 C25 120.1(3) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 115.5(3) . . ?
C16 C21 C22 122.9(3) . . ?
C20 C21 C22 121.5(3) . . ?
C24 C22 C21 112.9(3) . . ?
C24 C22 C23 111.2(3) . . ?
C21 C22 C23 111.0(3) . . ?
C24 C22 H22 107.1 . . ?
C21 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 112.8(3) . . ?
C17 C25 C27 110.0(3) . . ?
C26 C25 C27 109.9(3) . . ?
C17 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 106.1(3) . . ?
N3 C28 P2 135.0(2) . . ?
N4 C28 P2 118.9(2) . . ?
C30 C29 N3 107.5(3) . . ?
C30 C29 H29 126.3 . . ?
N3 C29 H29 126.3 . . ?
C29 C30 N4 107.1(3) . . ?
C29 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C32 C31 C36 123.6(3) . . ?
C32 C31 N4 118.3(3) . . ?
C36 C31 N4 118.1(3) . . ?
C31 C32 C33 117.7(3) . . ?
C31 C32 C40 122.4(3) . . ?
C33 C32 C40 119.9(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 115.6(3) . . ?
C31 C36 C37 122.0(3) . . ?
C35 C36 C37 122.4(3) . . ?
C36 C37 C39 112.5(3) . . ?
C36 C37 C38 113.1(3) . . ?
C39 C37 C38 109.2(3) . . ?
C36 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 C42 109.8(3) . . ?
C32 C40 C41 112.0(3) . . ?
C42 C40 C41 110.4(3) . . ?
C32 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.2(3) . . ?
C48 C43 N3 116.6(3) . . ?
C44 C43 N3 119.0(3) . . ?
C45 C44 C43 115.6(3) . . ?
C45 C44 C52 123.0(3) . . ?
C43 C44 C52 121.3(3) . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C43 116.8(3) . . ?
C47 C48 C49 121.3(3) . . ?
C43 C48 C49 121.7(3) . . ?
C51 C49 C48 110.0(3) . . ?
C51 C49 C50 111.2(3) . . ?
C48 C49 C50 113.0(3) . . ?
C51 C49 H49 107.5 . . ?
C48 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 109.5(3) . . ?
C53 C52 C44 109.5(3) . . ?
C54 C52 C44 112.9(3) . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C44 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O1 C57 107.0(4) . . ?
O1 C55 C56 104.6(4) . . ?
O1 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
O1 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C58 C56 C55 101.9(5) . . ?
C58 C56 H56A 111.4 . . ?
C55 C56 H56A 111.4 . . ?
C58 C56 H56B 111.4 . . ?
C55 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
O1 C57 C58 107.2(4) . . ?
O1 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O1 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
C56 C58 C57 105.3(4) . . ?
C56 C58 H58A 110.7 . . ?
C57 C58 H58A 110.7 . . ?
C56 C58 H58B 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C59 O2 C62 109.0(5) . . ?
C60 C59 O2 110.4(7) . . ?
C60 C59 H59A 109.6 . . ?
O2 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
O2 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 103.6(7) . . ?
C59 C60 H60A 111.0 . . ?
C61 C60 H60A 111.0 . . ?
C59 C60 H60B 111.0 . . ?
C61 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
C60 C61 C62 109.6(6) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
O2 C62 C61 104.2(6) . . ?
O2 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
O2 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
H1C B2 H2A 103(4) . . ?
H1C B2 H2B 94(4) . . ?
H2A B2 H2B 112(3) . . ?
H1C B2 H2C 116(3) . . ?
H2A B2 H2C 113(3) . . ?
H2B B2 H2C 117(3) . . ?
H1C B3 H3A 116(3) . . ?
H1C B3 H3B 94(2) . . ?
H3A B3 H3B 94.9(5) . . ?
H1C B3 H3C 95(3) . . ?
H3A B3 H3C 142.1(7) . . ?
H3B B3 H3C 103.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.81
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.056