# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_audit_creation_method           SHELXL-97
#------------------------------------------------------------------------------
_publ_contact_author             
;
Masood Parvez
Department of Chemistry
University of Calgary
2500 University Drive N.W.
Calgary, Alberta, Canada T2N 1N4
;
_publ_requested_coeditor_name    ' ? '
_publ_contact_author_phone       ' (403)220-5348 '
_publ_contact_author_fax         ' (403)289-9488 '
_publ_contact_author_email       parvez@ucalgary.ca
#------------------------------------------------------------------------------
_publ_section_title              
;
?
;

loop_
_publ_author_name
_publ_author_address
M.Parvez
; Department of Chemistry
The University of Calgary
2500 University Drive NW
Calgary
Alberta
Canada
T2N 1N4
;
'Roland Roesler' ?
H.V.Ly ?
H.Tuononen ?
_publ_contact_author_name        'Masood Parvez'
#------------------------------------------------------------------------------
data_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 649697'
#-----------------------------------------------------------------------------
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
#-----------------------------------------------------------------------------
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H54 B4 Li2 N8 O2'
_chemical_formula_weight         712.02

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'
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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.149(5)
_cell_length_b                   9.299(4)
_cell_length_c                   16.145(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.17(3)
_cell_angle_gamma                90.00
_cell_volume                     1943.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8425
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_diffrn_ambient_temperature      123(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  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8425
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4398
_reflns_number_gt                3290
_reflns_threshold_expression     >2sigma(I)

_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^)+(0.0525P)^2^+1.0317P] 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         4398
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
O1 O -0.03023(9) 0.25286(13) 0.70639(7) 0.0317(3) Uani 1 1 d . . .
N1 N 0.16174(9) -0.19229(14) 0.48839(8) 0.0234(3) Uani 1 1 d . . .
N2 N 0.24189(9) -0.08882(15) 0.47407(8) 0.0250(3) Uani 1 1 d . . .
N3 N 0.09834(9) 0.04535(14) 0.48721(7) 0.0219(3) Uani 1 1 d . . .
N4 N 0.02714(9) 0.15363(13) 0.50643(8) 0.0217(3) Uani 1 1 d . . .
C1 C 0.20998(12) -0.31448(18) 0.53716(10) 0.0283(3) Uani 1 1 d . . .
H1A H 0.1565 -0.3734 0.5558 0.034 Uiso 1 1 calc R . .
H1B H 0.2581 -0.2793 0.5864 0.034 Uiso 1 1 calc R . .
H1C H 0.2477 -0.3727 0.5020 0.034 Uiso 1 1 calc R . .
C2 C 0.31534(13) -0.1455(2) 0.42561(11) 0.0327(4) Uani 1 1 d . . .
H2A H 0.3587 -0.0672 0.4109 0.039 Uiso 1 1 calc R . .
H2B H 0.2782 -0.1901 0.3741 0.039 Uiso 1 1 calc R . .
H2C H 0.3589 -0.2177 0.4590 0.039 Uiso 1 1 calc R . .
C3 C 0.06246(12) 0.30071(17) 0.50144(10) 0.0264(3) Uani 1 1 d . . .
H3A H 0.0127 0.3664 0.5200 0.032 Uiso 1 1 calc R . .
H3B H 0.0685 0.3229 0.4432 0.032 Uiso 1 1 calc R . .
H3C H 0.1300 0.3121 0.5378 0.032 Uiso 1 1 calc R . .
C4 C 0.25906(11) 0.18316(17) 0.43565(9) 0.0243(3) Uani 1 1 d . . .
C5 C 0.23549(12) 0.24842(19) 0.35655(10) 0.0302(4) Uani 1 1 d . . .
H5 H 0.1791 0.2127 0.3169 0.036 Uiso 1 1 calc R . .
C6 C 0.29207(13) 0.36388(19) 0.33428(11) 0.0326(4) Uani 1 1 d . . .
H6 H 0.2743 0.4057 0.2800 0.039 Uiso 1 1 calc R . .
C7 C 0.37427(13) 0.41796(19) 0.39108(11) 0.0355(4) Uani 1 1 d . . .
H7 H 0.4124 0.4980 0.3765 0.043 Uiso 1 1 calc R . .
C8 C 0.40047(14) 0.3543(2) 0.46938(11) 0.0384(4) Uani 1 1 d . . .
H8 H 0.4571 0.3905 0.5087 0.046 Uiso 1 1 calc R . .
C9 C 0.34456(13) 0.23817(19) 0.49067(10) 0.0319(4) Uani 1 1 d . . .
H9 H 0.3648 0.1944 0.5442 0.038 Uiso 1 1 calc R . .
C10 C -0.11329(11) 0.08632(17) 0.36711(9) 0.0227(3) Uani 1 1 d . . .
C11 C -0.06323(13) 0.16294(18) 0.31153(10) 0.0291(4) Uani 1 1 d . . .
H11 H -0.0051 0.2203 0.3339 0.035 Uiso 1 1 calc R . .
C12 C -0.09540(13) 0.15838(19) 0.22436(10) 0.0322(4) Uani 1 1 d . . .
H12 H -0.0592 0.2120 0.1887 0.039 Uiso 1 1 calc R . .
C13 C -0.17988(12) 0.07584(18) 0.18981(10) 0.0300(4) Uani 1 1 d . . .
H13 H -0.2033 0.0744 0.1307 0.036 Uiso 1 1 calc R . .
C14 C -0.22958(12) -0.00456(19) 0.24267(10) 0.0306(4) Uani 1 1 d . . .
H14 H -0.2867 -0.0633 0.2197 0.037 Uiso 1 1 calc R . .
C15 C -0.19631(12) 0.00012(18) 0.32941(10) 0.0276(3) Uani 1 1 d . . .
H15 H -0.2311 -0.0572 0.3644 0.033 Uiso 1 1 calc R . .
C16 C -0.09013(14) 0.38402(19) 0.69862(11) 0.0345(4) Uani 1 1 d . . .
H16A H -0.1584 0.3675 0.7148 0.041 Uiso 1 1 calc R . .
H16B H -0.1009 0.4200 0.6400 0.041 Uiso 1 1 calc R . .
C17 C -0.02806(14) 0.48984(19) 0.75738(11) 0.0344(4) Uani 1 1 d . . .
H17A H -0.0730 0.5625 0.7775 0.041 Uiso 1 1 calc R . .
H17B H 0.0241 0.5392 0.7302 0.041 Uiso 1 1 calc R . .
C18 C 0.02284(13) 0.39242(19) 0.82882(11) 0.0333(4) Uani 1 1 d . . .
H18A H 0.0856 0.4374 0.8615 0.040 Uiso 1 1 calc R . .
H18B H -0.0255 0.3681 0.8672 0.040 Uiso 1 1 calc R . .
C19 C 0.04947(13) 0.26126(19) 0.78126(10) 0.0309(4) Uani 1 1 d . . .
H19A H 0.1186 0.2720 0.7656 0.037 Uiso 1 1 calc R . .
H19B H 0.0493 0.1735 0.8160 0.037 Uiso 1 1 calc R . .
B1 B 0.19671(13) 0.0527(2) 0.46434(10) 0.0233(3) Uani 1 1 d . . .
B2 B -0.08492(12) 0.10131(19) 0.46957(10) 0.0215(3) Uani 1 1 d . . .
Li1 Li -0.0354(2) 0.1287(3) 0.61216(16) 0.0305(6) Uani 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
O1 0.0358(6) 0.0303(6) 0.0266(6) -0.0051(5) -0.0012(5) 0.0062(5)
N1 0.0223(6) 0.0223(7) 0.0250(6) 0.0021(5) 0.0027(5) 0.0000(5)
N2 0.0218(6) 0.0265(7) 0.0270(6) 0.0002(5) 0.0052(5) -0.0013(5)
N3 0.0213(6) 0.0206(6) 0.0230(6) 0.0002(5) 0.0018(5) 0.0005(5)
N4 0.0209(6) 0.0197(7) 0.0236(6) -0.0009(5) 0.0018(5) 0.0013(5)
C1 0.0296(8) 0.0264(8) 0.0283(8) 0.0028(6) 0.0038(6) 0.0038(6)
C2 0.0285(8) 0.0340(10) 0.0370(9) 0.0002(7) 0.0100(7) 0.0023(7)
C3 0.0255(7) 0.0234(8) 0.0290(8) -0.0008(6) 0.0015(6) -0.0009(6)
C4 0.0223(7) 0.0249(8) 0.0264(7) -0.0007(6) 0.0060(6) 0.0002(6)
C5 0.0255(7) 0.0350(9) 0.0297(8) 0.0030(7) 0.0037(6) -0.0007(7)
C6 0.0321(8) 0.0321(9) 0.0347(9) 0.0081(7) 0.0090(7) 0.0037(7)
C7 0.0377(9) 0.0258(9) 0.0454(10) 0.0006(7) 0.0144(8) -0.0049(7)
C8 0.0392(9) 0.0380(10) 0.0369(9) -0.0058(8) 0.0039(7) -0.0138(8)
C9 0.0346(8) 0.0339(10) 0.0260(8) -0.0009(7) 0.0020(6) -0.0064(7)
C10 0.0223(7) 0.0216(8) 0.0230(7) 0.0004(6) 0.0006(6) 0.0045(6)
C11 0.0319(8) 0.0289(9) 0.0244(7) 0.0006(6) -0.0013(6) -0.0049(7)
C12 0.0409(9) 0.0311(9) 0.0235(8) 0.0037(7) 0.0024(7) -0.0044(7)
C13 0.0350(8) 0.0315(9) 0.0209(7) -0.0015(6) -0.0023(6) 0.0053(7)
C14 0.0250(8) 0.0352(10) 0.0298(8) -0.0072(7) -0.0002(6) -0.0014(7)
C15 0.0263(7) 0.0318(9) 0.0248(7) -0.0025(6) 0.0050(6) -0.0024(7)
C16 0.0393(9) 0.0301(9) 0.0319(8) -0.0011(7) 0.0003(7) 0.0074(7)
C17 0.0389(9) 0.0263(9) 0.0384(9) -0.0021(7) 0.0078(7) 0.0008(7)
C18 0.0324(8) 0.0344(10) 0.0313(8) -0.0083(7) 0.0008(7) 0.0011(7)
C19 0.0303(8) 0.0318(9) 0.0284(8) -0.0034(7) -0.0006(6) 0.0028(7)
B1 0.0238(8) 0.0264(9) 0.0182(7) -0.0007(7) -0.0005(6) -0.0017(7)
B2 0.0211(8) 0.0208(8) 0.0214(8) -0.0004(6) 0.0005(6) -0.0002(6)
Li1 0.0332(14) 0.0327(15) 0.0255(13) -0.0021(11) 0.0046(11) -0.0030(12)

_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
O1 C16 1.445(2) . ?
O1 C19 1.4554(19) . ?
O1 Li1 1.902(3) . ?
N1 C1 1.462(2) . ?
N1 N2 1.4750(18) . ?
N1 B2 1.562(2) 3_556 ?
N1 Li1 2.189(3) 3_556 ?
N2 B1 1.441(2) . ?
N2 C2 1.446(2) . ?
N3 B1 1.408(2) . ?
N3 N4 1.4454(17) . ?
N3 B2 1.556(2) 3_556 ?
N3 Li1 2.326(3) 3_556 ?
N4 C3 1.451(2) . ?
N4 B2 1.566(2) . ?
N4 Li1 2.035(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.398(2) . ?
C4 C9 1.401(2) . ?
C4 B1 1.579(2) . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 C15 1.404(2) . ?
C10 B2 1.636(2) . ?
C10 Li1 2.775(3) 3_556 ?
C11 C12 1.397(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.504(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
B1 Li1 2.818(3) 3_556 ?
B2 N3 1.556(2) 3_556 ?
B2 N1 1.562(2) 3_556 ?
B2 Li1 2.293(3) . ?
Li1 N1 2.189(3) 3_556 ?
Li1 N3 2.326(3) 3_556 ?
Li1 C10 2.775(3) 3_556 ?
Li1 B1 2.818(3) 3_556 ?

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
C16 O1 C19 109.17(12) . . ?
C16 O1 Li1 120.06(13) . . ?
C19 O1 Li1 128.03(13) . . ?
C1 N1 N2 109.71(11) . . ?
C1 N1 B2 116.07(12) . 3_556 ?
N2 N1 B2 104.45(12) . 3_556 ?
C1 N1 Li1 144.07(13) . 3_556 ?
N2 N1 Li1 100.19(11) . 3_556 ?
B2 N1 Li1 73.24(11) 3_556 3_556 ?
B1 N2 C2 125.17(13) . . ?
B1 N2 N1 108.70(12) . . ?
C2 N2 N1 114.27(13) . . ?
B1 N3 N4 133.03(13) . . ?
B1 N3 B2 110.01(12) . 3_556 ?
N4 N3 B2 112.66(11) . 3_556 ?
B1 N3 Li1 94.83(12) . 3_556 ?
N4 N3 Li1 117.90(11) . 3_556 ?
B2 N3 Li1 69.19(11) 3_556 3_556 ?
N3 N4 C3 114.76(11) . . ?
N3 N4 B2 107.68(11) . . ?
C3 N4 B2 124.09(12) . . ?
N3 N4 Li1 118.28(12) . . ?
C3 N4 Li1 109.57(12) . . ?
B2 N4 Li1 77.92(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 116.38(15) . . ?
C5 C4 B1 123.96(14) . . ?
C9 C4 B1 119.65(14) . . ?
C6 C5 C4 121.96(15) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 120.07(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.33(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.23(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.99(16) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C11 C10 C15 115.52(14) . . ?
C11 C10 B2 123.81(13) . . ?
C15 C10 B2 120.54(13) . . ?
C11 C10 Li1 92.46(11) . 3_556 ?
C15 C10 Li1 96.80(12) . 3_556 ?
B2 C10 Li1 84.81(10) . 3_556 ?
C12 C11 C10 122.55(15) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C11 120.12(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 118.97(15) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.34(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 122.44(15) . . ?
C14 C15 H15 118.8 . . ?
C10 C15 H15 118.8 . . ?
O1 C16 C17 105.70(13) . . ?
O1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 101.84(15) . . ?
C16 C17 H17A 111.4 . . ?
C18 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
C18 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
C19 C18 C17 101.82(13) . . ?
C19 C18 H18A 111.4 . . ?
C17 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
O1 C19 C18 105.50(13) . . ?
O1 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
O1 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
N3 B1 N2 107.89(14) . . ?
N3 B1 C4 131.51(15) . . ?
N2 B1 C4 120.56(13) . . ?
N3 B1 Li1 55.31(10) . 3_556 ?
N2 B1 Li1 76.41(11) . 3_556 ?
C4 B1 Li1 136.12(12) . 3_556 ?
N3 B2 N1 98.44(11) 3_556 3_556 ?
N3 B2 N4 105.99(11) 3_556 . ?
N1 B2 N4 107.69(12) 3_556 . ?
N3 B2 C10 110.79(12) 3_556 . ?
N1 B2 C10 115.85(12) 3_556 . ?
N4 B2 C10 116.22(12) . . ?
N3 B2 Li1 71.44(11) 3_556 . ?
N1 B2 Li1 66.06(10) 3_556 . ?
N4 B2 Li1 60.19(10) . . ?
C10 B2 Li1 176.39(13) . . ?
O1 Li1 N4 129.72(16) . . ?
O1 Li1 N1 110.16(14) . 3_556 ?
N4 Li1 N1 73.34(10) . 3_556 ?
O1 Li1 B2 146.54(16) . . ?
N4 Li1 B2 41.90(7) . . ?
N1 Li1 B2 40.70(7) 3_556 . ?
O1 Li1 N3 158.86(15) . 3_556 ?
N4 Li1 N3 69.38(9) . 3_556 ?
N1 Li1 N3 62.97(9) 3_556 3_556 ?
B2 Li1 N3 39.37(7) . 3_556 ?
O1 Li1 C10 114.58(13) . 3_556 ?
N4 Li1 C10 78.62(10) . 3_556 ?
N1 Li1 C10 135.26(13) 3_556 3_556 ?
B2 Li1 C10 96.32(11) . 3_556 ?
N3 Li1 C10 74.88(10) 3_556 3_556 ?
O1 Li1 B1 129.20(13) . 3_556 ?
N4 Li1 B1 94.88(11) . 3_556 ?
N1 Li1 B1 54.76(8) 3_556 3_556 ?
B2 Li1 B1 55.63(8) . 3_556 ?
N3 Li1 B1 29.86(6) 3_556 3_556 ?
C10 Li1 B1 94.67(10) 3_556 3_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 B1 -152.61(12) . . . . ?
B2 N1 N2 B1 -27.55(14) 3_556 . . . ?
Li1 N1 N2 B1 47.61(14) 3_556 . . . ?
C1 N1 N2 C2 62.33(16) . . . . ?
B2 N1 N2 C2 -172.60(12) 3_556 . . . ?
Li1 N1 N2 C2 -97.45(14) 3_556 . . . ?
B1 N3 N4 C3 0.1(2) . . . . ?
B2 N3 N4 C3 153.86(12) 3_556 . . . ?
Li1 N3 N4 C3 -128.52(13) 3_556 . . . ?
B1 N3 N4 B2 142.76(15) . . . . ?
B2 N3 N4 B2 -63.49(15) 3_556 . . . ?
Li1 N3 N4 B2 14.12(15) 3_556 . . . ?
B1 N3 N4 Li1 -131.72(16) . . . . ?
B2 N3 N4 Li1 22.03(16) 3_556 . . . ?
Li1 N3 N4 Li1 99.64(14) 3_556 . . . ?
C9 C4 C5 C6 -1.5(2) . . . . ?
B1 C4 C5 C6 179.46(15) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 -1.5(3) . . . . ?
C5 C4 C9 C8 2.4(2) . . . . ?
B1 C4 C9 C8 -178.56(16) . . . . ?
C15 C10 C11 C12 2.1(2) . . . . ?
B2 C10 C11 C12 -173.78(15) . . . . ?
Li1 C10 C11 C12 100.82(17) 3_556 . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 -2.6(2) . . . . ?
B2 C10 C15 C14 173.46(15) . . . . ?
Li1 C10 C15 C14 -98.57(17) 3_556 . . . ?
C19 O1 C16 C17 14.83(18) . . . . ?
Li1 O1 C16 C17 -147.86(15) . . . . ?
O1 C16 C17 C18 -33.89(17) . . . . ?
C16 C17 C18 C19 39.39(17) . . . . ?
C16 O1 C19 C18 10.71(17) . . . . ?
Li1 O1 C19 C18 171.62(15) . . . . ?
C17 C18 C19 O1 -31.25(17) . . . . ?
N4 N3 B1 N2 165.43(13) . . . . ?
B2 N3 B1 N2 11.18(16) 3_556 . . . ?
Li1 N3 B1 N2 -58.42(14) 3_556 . . . ?
N4 N3 B1 C4 -12.2(3) . . . . ?
B2 N3 B1 C4 -166.49(15) 3_556 . . . ?
Li1 N3 B1 C4 123.92(17) 3_556 . . . ?
N4 N3 B1 Li1 -136.15(18) . . . 3_556 ?
B2 N3 B1 Li1 69.60(12) 3_556 . . 3_556 ?
C2 N2 B1 N3 150.90(14) . . . . ?
N1 N2 B1 N3 10.60(16) . . . . ?
C2 N2 B1 C4 -31.1(2) . . . . ?
N1 N2 B1 C4 -171.43(12) . . . . ?
C2 N2 B1 Li1 104.79(15) . . . 3_556 ?
N1 N2 B1 Li1 -35.51(10) . . . 3_556 ?
C5 C4 B1 N3 -73.6(2) . . . . ?
C9 C4 B1 N3 107.45(19) . . . . ?
C5 C4 B1 N2 109.00(18) . . . . ?
C9 C4 B1 N2 -70.0(2) . . . . ?
C5 C4 B1 Li1 6.3(3) . . . 3_556 ?
C9 C4 B1 Li1 -172.69(15) . . . 3_556 ?
N3 N4 B2 N3 59.21(14) . . . 3_556 ?
C3 N4 B2 N3 -162.50(13) . . . 3_556 ?
Li1 N4 B2 N3 -56.92(13) . . . 3_556 ?
N3 N4 B2 N1 163.78(11) . . . 3_556 ?
C3 N4 B2 N1 -57.93(17) . . . 3_556 ?
Li1 N4 B2 N1 47.66(13) . . . 3_556 ?
N3 N4 B2 C10 -64.35(15) . . . . ?
C3 N4 B2 C10 73.94(18) . . . . ?
Li1 N4 B2 C10 179.52(15) . . . . ?
N3 N4 B2 Li1 116.13(13) . . . . ?
C3 N4 B2 Li1 -105.58(16) . . . . ?
C11 C10 B2 N3 -145.53(14) . . . 3_556 ?
C15 C10 B2 N3 38.80(18) . . . 3_556 ?
Li1 C10 B2 N3 -56.04(12) 3_556 . . 3_556 ?
C11 C10 B2 N1 103.47(17) . . . 3_556 ?
C15 C10 B2 N1 -72.20(19) . . . 3_556 ?
Li1 C10 B2 N1 -167.05(13) 3_556 . . 3_556 ?
C11 C10 B2 N4 -24.5(2) . . . . ?
C15 C10 B2 N4 159.83(14) . . . . ?
Li1 C10 B2 N4 64.99(13) 3_556 . . . ?
C16 O1 Li1 N1 -11.7(2) . . . 3_556 ?
C19 O1 Li1 N1 -170.78(13) . . . 3_556 ?
C16 O1 Li1 B2 12.9(3) . . . . ?
C19 O1 Li1 B2 -146.2(2) . . . . ?
C16 O1 Li1 N3 -78.6(5) . . . 3_556 ?
C19 O1 Li1 N3 122.4(4) . . . 3_556 ?
C16 O1 Li1 C10 168.64(12) . . . 3_556 ?
C19 O1 Li1 C10 9.6(2) . . . 3_556 ?
C16 O1 Li1 B1 -72.1(2) . . . 3_556 ?
C19 O1 Li1 B1 128.81(17) . . . 3_556 ?
N3 N4 Li1 O1 121.99(19) . . . . ?
C3 N4 Li1 O1 -12.1(2) . . . . ?
B2 N4 Li1 O1 -134.3(2) . . . . ?
N3 N4 Li1 N1 -135.36(11) . . . 3_556 ?
C3 N4 Li1 N1 90.54(11) . . . 3_556 ?
B2 N4 Li1 N1 -31.62(9) . . . 3_556 ?
N3 N4 Li1 B2 -103.73(13) . . . . ?
C3 N4 Li1 B2 122.16(13) . . . . ?
N3 N4 Li1 N3 -68.57(13) . . . 3_556 ?
C3 N4 Li1 N3 157.32(10) . . . 3_556 ?
B2 N4 Li1 N3 35.16(8) . . . 3_556 ?
N3 N4 Li1 C10 9.39(12) . . . 3_556 ?
C3 N4 Li1 C10 -124.72(11) . . . 3_556 ?
B2 N4 Li1 C10 113.12(10) . . . 3_556 ?
N3 N4 Li1 B1 -84.41(13) . . . 3_556 ?
C3 N4 Li1 B1 141.48(11) . . . 3_556 ?
B2 N4 Li1 B1 19.32(10) . . . 3_556 ?
N3 B2 Li1 O1 -145.4(3) 3_556 . . . ?
N1 B2 Li1 O1 -36.8(3) 3_556 . . . ?
N4 B2 Li1 O1 92.8(3) . . . . ?
N3 B2 Li1 N4 121.82(12) 3_556 . . . ?
N1 B2 Li1 N4 -129.61(13) 3_556 . . . ?
N3 B2 Li1 N1 -108.57(11) 3_556 . . 3_556 ?
N4 B2 Li1 N1 129.61(13) . . . 3_556 ?
N1 B2 Li1 N3 108.57(11) 3_556 . . 3_556 ?
N4 B2 Li1 N3 -121.82(12) . . . 3_556 ?
N3 B2 Li1 C10 56.71(10) 3_556 . . 3_556 ?
N1 B2 Li1 C10 165.28(12) 3_556 . . 3_556 ?
N4 B2 Li1 C10 -65.11(10) . . . 3_556 ?
N3 B2 Li1 B1 -34.63(7) 3_556 . . 3_556 ?
N1 B2 Li1 B1 73.93(9) 3_556 . . 3_556 ?
N4 B2 Li1 B1 -156.46(12) . . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.044
# start Validation Reply Form
_vrf_PUBL012_GLOBAL              
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Will appear in the paper
;
_vrf_PLAT374_Compound_I          
;
PROBLEM: Long N - N Bond N1 - N2 ... 1.48 Ang.
RESPONSE: Yes, it is longer than expected but not unusual!
;
# end Validation Reply Form

#------------------------------------------------------------------------------
data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 649698'
# Attachment 'r7.cif'
#-----------------------------------------------------------------------------
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
#-----------------------------------------------------------------------------
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 B4 N8'
_chemical_formula_weight         399.72

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.240(3)
_cell_length_b                   9.157(6)
_cell_length_c                   16.983(12)
_cell_angle_alpha                75.88(3)
_cell_angle_beta                 83.19(4)
_cell_angle_gamma                76.55(4)
_cell_volume                     1059.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6791
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_diffrn_ambient_temperature      173(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  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6791
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         24.98
_reflns_number_total             3693
_reflns_number_gt                2757
_reflns_threshold_expression     >2sigma(I)

_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^)+(0.10P)^2^] 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         3693
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
N1 N 0.4547(2) 0.67421(18) 0.46938(10) 0.0327(4) Uani 1 1 d . . .
N2 N 0.3577(2) 0.57347(17) 0.44513(10) 0.0305(4) Uani 1 1 d . . .
N3 N 0.2788(2) 0.34535(18) 0.43984(10) 0.0344(4) Uani 1 1 d . . .
N4 N 0.1610(2) 0.47095(18) 0.38764(10) 0.0344(4) Uani 1 1 d . . .
N5 N 0.1160(2) 0.84059(18) 0.00092(10) 0.0313(4) Uani 1 1 d . . .
N6 N 0.1615(2) 0.94038(18) 0.04587(10) 0.0294(4) Uani 1 1 d . . .
N7 N 0.1323(2) 1.16228(18) 0.09381(10) 0.0328(4) Uani 1 1 d . . .
N8 N 0.2996(2) 1.05211(18) 0.12411(10) 0.0334(4) Uani 1 1 d . . .
C1 C 0.5060(3) 0.7919(2) 0.40031(13) 0.0386(5) Uani 1 1 d . . .
H1A H 0.6040 0.8362 0.4153 0.046 Uiso 1 1 calc R . .
H1B H 0.3931 0.8733 0.3855 0.046 Uiso 1 1 calc R . .
H1C H 0.5550 0.7450 0.3539 0.046 Uiso 1 1 calc R . .
C2 C 0.3288(3) 0.2016(2) 0.41349(14) 0.0385(5) Uani 1 1 d . . .
H2A H 0.4314 0.1314 0.4453 0.046 Uiso 1 1 calc R . .
H2B H 0.3716 0.2213 0.3557 0.046 Uiso 1 1 calc R . .
H2C H 0.2173 0.1548 0.4217 0.046 Uiso 1 1 calc R . .
C3 C -0.0195(3) 0.4409(2) 0.37332(14) 0.0411(5) Uani 1 1 d . . .
H3A H -0.1001 0.5369 0.3455 0.049 Uiso 1 1 calc R . .
H3B H -0.0838 0.4005 0.4255 0.049 Uiso 1 1 calc R . .
H3C H 0.0038 0.3651 0.3394 0.049 Uiso 1 1 calc R . .
C4 C 0.0708(2) 0.7750(2) 0.36122(12) 0.0307(4) Uani 1 1 d . . .
C5 C 0.0134(3) 0.8834(2) 0.40919(13) 0.0356(5) Uani 1 1 d . . .
H5 H 0.0597 0.8606 0.4618 0.043 Uiso 1 1 calc R . .
C6 C -0.1093(3) 1.0236(2) 0.38236(14) 0.0386(5) Uani 1 1 d . . .
H6 H -0.1489 1.0940 0.4170 0.046 Uiso 1 1 calc R . .
C7 C -0.1735(3) 1.0603(2) 0.30507(14) 0.0408(5) Uani 1 1 d . . .
H7 H -0.2554 1.1571 0.2859 0.049 Uiso 1 1 calc R . .
C8 C -0.1185(3) 0.9565(2) 0.25587(13) 0.0391(5) Uani 1 1 d . . .
H8 H -0.1627 0.9814 0.2028 0.047 Uiso 1 1 calc R . .
C9 C 0.0010(3) 0.8163(2) 0.28374(12) 0.0359(5) Uani 1 1 d . . .
H9 H 0.0369 0.7455 0.2492 0.043 Uiso 1 1 calc R . .
C10 C 0.2795(3) 0.7411(3) -0.03037(14) 0.0423(5) Uani 1 1 d . . .
H10A H 0.2429 0.7056 -0.0751 0.051 Uiso 1 1 calc R . .
H10B H 0.3256 0.6521 0.0132 0.051 Uiso 1 1 calc R . .
H10C H 0.3807 0.7984 -0.0504 0.051 Uiso 1 1 calc R . .
C11 C 0.1516(3) 1.3213(2) 0.07565(14) 0.0391(5) Uani 1 1 d . . .
H11A H 0.0379 1.3881 0.0502 0.047 Uiso 1 1 calc R . .
H11B H 0.2639 1.3332 0.0383 0.047 Uiso 1 1 calc R . .
H11C H 0.1662 1.3500 0.1261 0.047 Uiso 1 1 calc R . .
C12 C 0.3570(3) 1.0676(2) 0.20025(13) 0.0391(5) Uani 1 1 d . . .
H12A H 0.4547 0.9774 0.2219 0.047 Uiso 1 1 calc R . .
H12B H 0.2464 1.0752 0.2395 0.047 Uiso 1 1 calc R . .
H12C H 0.4086 1.1608 0.1907 0.047 Uiso 1 1 calc R . .
C13 C 0.4627(3) 0.7621(2) 0.13028(12) 0.0312(4) Uani 1 1 d . . .
C14 C 0.4131(3) 0.6221(2) 0.16850(14) 0.0440(5) Uani 1 1 d . . .
H14 H 0.2827 0.6162 0.1746 0.053 Uiso 1 1 calc R . .
C15 C 0.5478(3) 0.4922(3) 0.19761(15) 0.0488(6) Uani 1 1 d . . .
H15 H 0.5092 0.3992 0.2245 0.059 Uiso 1 1 calc R . .
C16 C 0.7390(3) 0.4967(2) 0.18791(13) 0.0426(5) Uani 1 1 d . . .
H16 H 0.8321 0.4070 0.2074 0.051 Uiso 1 1 calc R . .
C17 C 0.7928(3) 0.6333(3) 0.14949(14) 0.0413(5) Uani 1 1 d . . .
H17 H 0.9237 0.6374 0.1420 0.050 Uiso 1 1 calc R . .
C18 C 0.6562(3) 0.7641(2) 0.12190(13) 0.0362(5) Uani 1 1 d . . .
H18 H 0.6953 0.8576 0.0966 0.043 Uiso 1 1 calc R . .
B1 B 0.4033(3) 0.4094(2) 0.47445(14) 0.0307(5) Uani 1 1 d . . .
B2 B 0.1986(3) 0.6129(3) 0.39548(14) 0.0311(5) Uani 1 1 d . . .
B3 B 0.0499(3) 1.0934(2) 0.04367(13) 0.0288(5) Uani 1 1 d . . .
B4 B 0.3112(3) 0.9123(3) 0.09939(14) 0.0312(5) Uani 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
N1 0.0337(8) 0.0242(8) 0.0408(10) -0.0010(7) -0.0119(7) -0.0093(7)
N2 0.0296(8) 0.0234(8) 0.0404(10) -0.0055(7) -0.0101(7) -0.0069(6)
N3 0.0351(9) 0.0240(9) 0.0436(10) -0.0044(7) -0.0137(7) -0.0032(7)
N4 0.0314(8) 0.0275(9) 0.0436(10) -0.0022(7) -0.0143(7) -0.0053(7)
N5 0.0294(8) 0.0269(9) 0.0384(10) -0.0120(7) -0.0061(7) -0.0006(6)
N6 0.0289(8) 0.0260(8) 0.0336(9) -0.0080(7) -0.0059(6) -0.0030(6)
N7 0.0301(8) 0.0267(9) 0.0395(10) -0.0061(7) -0.0080(7) -0.0004(7)
N8 0.0292(8) 0.0306(9) 0.0394(10) -0.0073(7) -0.0129(7) 0.0006(7)
C1 0.0367(11) 0.0302(11) 0.0473(13) 0.0023(9) -0.0117(9) -0.0114(8)
C2 0.0394(11) 0.0298(11) 0.0487(13) -0.0117(9) -0.0082(9) -0.0065(8)
C3 0.0383(11) 0.0359(12) 0.0516(13) -0.0062(10) -0.0174(9) -0.0093(9)
C4 0.0276(9) 0.0281(10) 0.0361(11) -0.0032(8) -0.0066(8) -0.0073(8)
C5 0.0363(10) 0.0329(11) 0.0401(12) -0.0065(9) -0.0110(8) -0.0096(8)
C6 0.0344(11) 0.0280(11) 0.0553(14) -0.0124(10) -0.0062(9) -0.0054(8)
C7 0.0311(10) 0.0280(11) 0.0568(14) 0.0029(10) -0.0086(9) -0.0036(8)
C8 0.0350(10) 0.0415(12) 0.0361(11) 0.0025(10) -0.0099(8) -0.0068(9)
C9 0.0342(10) 0.0364(11) 0.0356(11) -0.0067(9) -0.0049(8) -0.0048(8)
C10 0.0354(11) 0.0399(12) 0.0530(14) -0.0222(10) -0.0089(9) 0.0048(9)
C11 0.0405(11) 0.0276(11) 0.0503(13) -0.0111(9) -0.0100(9) -0.0034(8)
C12 0.0415(11) 0.0369(12) 0.0413(12) -0.0111(10) -0.0131(9) -0.0052(9)
C13 0.0316(10) 0.0286(10) 0.0323(11) -0.0073(8) -0.0088(8) -0.0003(8)
C14 0.0324(11) 0.0340(12) 0.0610(15) -0.0055(10) 0.0001(10) -0.0051(9)
C15 0.0498(13) 0.0299(12) 0.0590(15) -0.0010(11) 0.0014(11) -0.0049(10)
C16 0.0426(12) 0.0364(12) 0.0431(13) -0.0074(10) -0.0142(9) 0.0073(9)
C17 0.0295(10) 0.0404(12) 0.0544(14) -0.0139(10) -0.0111(9) -0.0007(9)
C18 0.0331(10) 0.0334(11) 0.0421(12) -0.0072(9) -0.0059(8) -0.0066(8)
B1 0.0268(10) 0.0259(11) 0.0382(12) -0.0033(9) -0.0062(9) -0.0052(8)
B2 0.0291(10) 0.0277(12) 0.0348(12) -0.0027(9) -0.0057(9) -0.0057(9)
B3 0.0266(10) 0.0260(11) 0.0319(12) -0.0046(9) -0.0006(8) -0.0044(8)
B4 0.0293(10) 0.0290(12) 0.0342(12) -0.0047(9) -0.0044(9) -0.0054(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.436(3) 2_666 ?
N1 N2 1.438(2) . ?
N1 C1 1.463(3) . ?
N2 B2 1.434(3) . ?
N2 B1 1.435(3) . ?
N3 B1 1.428(3) . ?
N3 N4 1.436(2) . ?
N3 C2 1.446(3) . ?
N4 B2 1.428(3) . ?
N4 C3 1.455(2) . ?
N5 B3 1.427(3) 2_575 ?
N5 N6 1.437(2) . ?
N5 C10 1.449(3) . ?
N6 B4 1.435(3) . ?
N6 B3 1.440(3) . ?
N7 B3 1.427(3) . ?
N7 N8 1.441(2) . ?
N7 C11 1.449(3) . ?
N8 B4 1.423(3) . ?
N8 C12 1.453(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.394(3) . ?
C4 C9 1.399(3) . ?
C4 B2 1.570(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.395(3) . ?
C13 C14 1.395(3) . ?
C13 B4 1.566(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B1 N1 1.436(3) 2_666 ?
B3 N5 1.427(3) 2_575 ?

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
B1 N1 N2 111.94(15) 2_666 . ?
B1 N1 C1 118.48(16) 2_666 . ?
N2 N1 C1 112.10(16) . . ?
B2 N2 B1 108.72(16) . . ?
B2 N2 N1 128.75(16) . . ?
B1 N2 N1 122.39(15) . . ?
B1 N3 N4 107.21(15) . . ?
B1 N3 C2 125.89(16) . . ?
N4 N3 C2 115.72(16) . . ?
B2 N4 N3 109.17(15) . . ?
B2 N4 C3 127.77(17) . . ?
N3 N4 C3 114.69(16) . . ?
B3 N5 N6 113.72(15) 2_575 . ?
B3 N5 C10 121.81(17) 2_575 . ?
N6 N5 C10 114.62(15) . . ?
B4 N6 N5 129.64(16) . . ?
B4 N6 B3 108.26(17) . . ?
N5 N6 B3 122.09(15) . . ?
B3 N7 N8 106.70(15) . . ?
B3 N7 C11 125.78(17) . . ?
N8 N7 C11 114.24(15) . . ?
B4 N8 N7 109.49(15) . . ?
B4 N8 C12 126.75(17) . . ?
N7 N8 C12 114.82(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 116.41(18) . . ?
C5 C4 B2 120.79(18) . . ?
C9 C4 B2 122.73(19) . . ?
C6 C5 C4 121.98(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.84(19) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 122.1(2) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 116.77(18) . . ?
C18 C13 B4 120.61(18) . . ?
C14 C13 B4 122.60(17) . . ?
C15 C14 C13 121.86(19) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.13(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.73(19) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
N3 B1 N2 107.88(17) . . ?
N3 B1 N1 126.42(18) . 2_666 ?
N2 B1 N1 125.67(18) . 2_666 ?
N4 B2 N2 106.54(17) . . ?
N4 B2 C4 123.73(18) . . ?
N2 B2 C4 129.49(19) . . ?
N5 B3 N7 127.46(18) 2_575 . ?
N5 B3 N6 124.18(18) 2_575 . ?
N7 B3 N6 108.35(16) . . ?
N8 B4 N6 106.85(17) . . ?
N8 B4 C13 122.78(18) . . ?
N6 B4 C13 130.35(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 N1 N2 B2 174.62(19) 2_666 . . . ?
C1 N1 N2 B2 -49.5(3) . . . . ?
B1 N1 N2 B1 -0.6(3) 2_666 . . . ?
C1 N1 N2 B1 135.34(19) . . . . ?
B1 N3 N4 B2 -5.4(2) . . . . ?
C2 N3 N4 B2 -151.55(18) . . . . ?
B1 N3 N4 C3 -156.28(19) . . . . ?
C2 N3 N4 C3 57.6(2) . . . . ?
B3 N5 N6 B4 177.43(19) 2_575 . . . ?
C10 N5 N6 B4 -36.0(3) . . . . ?
B3 N5 N6 B3 -1.2(3) 2_575 . . . ?
C10 N5 N6 B3 145.38(19) . . . . ?
B3 N7 N8 B4 -5.2(2) . . . . ?
C11 N7 N8 B4 -148.77(18) . . . . ?
B3 N7 N8 C12 -154.87(17) . . . . ?
C11 N7 N8 C12 61.6(2) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
B2 C4 C5 C6 -175.79(17) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
B2 C4 C9 C8 176.89(17) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
B4 C13 C14 C15 -177.9(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
B4 C13 C18 C17 179.28(19) . . . . ?
N4 N3 B1 N2 1.5(2) . . . . ?
C2 N3 B1 N2 143.24(19) . . . . ?
N4 N3 B1 N1 179.78(19) . . . 2_666 ?
C2 N3 B1 N1 -38.5(3) . . . 2_666 ?
B2 N2 B1 N3 2.9(2) . . . . ?
N1 N2 B1 N3 178.93(16) . . . . ?
B2 N2 B1 N1 -175.4(2) . . . 2_666 ?
N1 N2 B1 N1 0.7(3) . . . 2_666 ?
N3 N4 B2 N2 7.1(2) . . . . ?
C3 N4 B2 N2 153.1(2) . . . . ?
N3 N4 B2 C4 -167.77(18) . . . . ?
C3 N4 B2 C4 -21.8(3) . . . . ?
B1 N2 B2 N4 -6.1(2) . . . . ?
N1 N2 B2 N4 178.15(18) . . . . ?
B1 N2 B2 C4 168.4(2) . . . . ?
N1 N2 B2 C4 -7.4(3) . . . . ?
C5 C4 B2 N4 132.8(2) . . . . ?
C9 C4 B2 N4 -44.0(3) . . . . ?
C5 C4 B2 N2 -40.8(3) . . . . ?
C9 C4 B2 N2 142.4(2) . . . . ?
N8 N7 B3 N5 -178.75(18) . . . 2_575 ?
C11 N7 B3 N5 -40.6(3) . . . 2_575 ?
N8 N7 B3 N6 2.2(2) . . . . ?
C11 N7 B3 N6 140.33(19) . . . . ?
B4 N6 B3 N5 -177.56(18) . . . 2_575 ?
N5 N6 B3 N5 1.3(3) . . . 2_575 ?
B4 N6 B3 N7 1.5(2) . . . . ?
N5 N6 B3 N7 -179.59(15) . . . . ?
N7 N8 B4 N6 6.1(2) . . . . ?
C12 N8 B4 N6 151.23(19) . . . . ?
N7 N8 B4 C13 -172.75(17) . . . . ?
C12 N8 B4 C13 -27.7(3) . . . . ?
N5 N6 B4 N8 176.54(17) . . . . ?
B3 N6 B4 N8 -4.7(2) . . . . ?
N5 N6 B4 C13 -4.7(3) . . . . ?
B3 N6 B4 C13 174.1(2) . . . . ?
C18 C13 B4 N8 -54.3(3) . . . . ?
C14 C13 B4 N8 124.4(2) . . . . ?
C18 C13 B4 N6 127.1(2) . . . . ?
C14 C13 B4 N6 -54.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.039

# start Validation Reply Form
_vrf_PUBL012_GLOBAL              
;
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