# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 Cd N9 O7'
_chemical_formula_weight         685.93

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(1)22

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'

_cell_length_a                   16.0598(6)
_cell_length_b                   16.0598(6)
_cell_length_c                   21.0558(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4703.1(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'



_diffrn_ambient_temperature      293(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  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24719
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2773
_reflns_number_gt                1928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.1097P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_number_reflns         2773
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_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
C1 C 0.2865(7) 0.7895(8) 1.0027(6) 0.099(3) Uani 1 1 d . . .
H1 H 0.2556 0.8254 1.0039 0.118 Uiso 1 1 calc R . .
C2 C 0.2313(8) 0.6892(9) 1.0031(6) 0.102(3) Uani 1 1 d . . .
H2 H 0.1645 0.6586 1.0042 0.123 Uiso 1 1 calc R . .
C3 C 0.2766(8) 0.6377(8) 1.0017(5) 0.097(3) Uani 1 1 d . . .
H3 H 0.2414 0.5710 1.0049 0.117 Uiso 1 1 calc R . .
C4 C 0.3737(7) 0.6833(6) 0.9957(5) 0.083(3) Uani 1 1 d . . .
H4 H 0.4062 0.6491 0.9920 0.100 Uiso 1 1 calc R . .
C5 C 0.4224(6) 0.7831(6) 0.9952(4) 0.070(2) Uani 1 1 d . . .
C6 C 0.5668(7) 0.8873(6) 0.9320(5) 0.079(2) Uani 1 1 d . . .
C7 C 0.6133(8) 0.8586(8) 0.8890(5) 0.093(3) Uani 1 1 d . . .
H7 H 0.6212 0.8064 0.8985 0.111 Uiso 1 1 calc R . .
C8 C 0.6460(10) 0.9046(10) 0.8355(7) 0.121(4) Uani 1 1 d . . .
H8 H 0.6785 0.8863 0.8074 0.145 Uiso 1 1 calc R . .
C9 C 0.6317(9) 0.9828(12) 0.8205(6) 0.127(6) Uani 1 1 d . . .
H9 H 0.6530 1.0160 0.7823 0.153 Uiso 1 1 calc R . .
C10 C 0.5857(9) 1.0065(9) 0.8642(6) 0.104(4) Uani 1 1 d . . .
H10 H 0.5747 1.0567 0.8545 0.125 Uiso 1 1 calc R . .
C11 C 0.5844(6) 0.8266(6) 1.0351(5) 0.071(2) Uani 1 1 d . . .
C12 C 0.6852(6) 0.8760(6) 1.0331(5) 0.082(3) Uani 1 1 d . . .
H12 H 0.7181 0.9139 0.9983 0.098 Uiso 1 1 calc R . .
C13 C 0.7344(10) 0.8672(5) 1.0833 0.082(4) Uani 1 2 d S . .
H13 H 0.8012 0.9006 1.0833 0.098 Uiso 1 2 calc SR . .
Cd1 Cd 0.47069(7) 1.0000 1.0000 0.0863(4) Uani 1 2 d S . .
N1 N 0.3804(5) 0.8342(5) 1.0008(4) 0.079(2) Uani 1 1 d . . .
N2 N 0.5265(6) 0.8358(5) 0.9891(4) 0.0719(19) Uani 1 1 d . . .
N3 N 0.5541(5) 0.9624(5) 0.9220(4) 0.081(2) Uani 1 1 d . . .
N4 N 0.5374(7) 0.7687(4) 1.0833 0.067(2) Uani 1 2 d S . .
N5 N 0.3424(10) 0.9734(12) 1.1224(7) 0.137(5) Uani 1 1 d . . .
O1 O 0.3670(8) 1.0141(8) 1.0725(6) 0.160(5) Uani 1 1 d . . .
O2 O 0.3047(11) 0.9872(12) 1.1660(6) 0.196(5) Uani 1 1 d . . .
O3 O 0.3507(10) 0.8970(13) 1.1394(8) 0.204(6) Uani 1 1 d . . .
C14 C -0.030(3) 0.0000 1.0000 0.46(4) Uiso 1 2 d SD . .
O4 O 0.059(3) 0.0000 1.0000 0.58(4) Uiso 1 2 d SD . .

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
C1 0.062(6) 0.090(7) 0.130(9) -0.004(7) -0.015(6) 0.028(5)
C2 0.063(6) 0.107(9) 0.100(7) 0.004(8) -0.010(6) 0.015(6)
C3 0.080(7) 0.073(6) 0.088(6) 0.004(6) -0.014(6) 0.001(6)
C4 0.098(7) 0.056(5) 0.081(6) 0.007(5) -0.004(6) 0.028(5)
C5 0.064(5) 0.071(5) 0.063(5) 0.001(5) -0.002(5) 0.024(4)
C6 0.068(5) 0.060(5) 0.090(6) 0.006(5) 0.002(5) 0.017(4)
C7 0.091(7) 0.070(6) 0.102(7) -0.011(6) 0.022(6) 0.029(5)
C8 0.111(9) 0.103(9) 0.115(10) -0.005(9) 0.045(9) 0.028(7)
C9 0.097(8) 0.130(12) 0.069(7) -0.012(8) 0.028(7) -0.008(8)
C10 0.100(8) 0.074(6) 0.100(8) 0.012(6) -0.016(7) 0.015(6)
C11 0.071(5) 0.059(5) 0.084(6) 0.000(5) 0.016(5) 0.033(4)
C12 0.066(6) 0.060(5) 0.116(7) 0.017(5) 0.018(5) 0.030(4)
C13 0.061(7) 0.065(5) 0.118(11) 0.003(7) 0.000 0.030(3)
Cd1 0.0755(5) 0.0676(6) 0.1131(8) -0.0040(6) -0.0020(3) 0.0338(3)
N1 0.064(4) 0.066(4) 0.103(6) 0.006(4) 0.006(5) 0.030(4)
N2 0.060(4) 0.068(4) 0.083(5) 0.009(4) 0.007(5) 0.029(4)
N3 0.073(5) 0.070(5) 0.084(5) 0.008(4) -0.009(4) 0.024(4)
N4 0.061(5) 0.060(4) 0.080(6) -0.009(4) 0.000 0.031(3)
N5 0.112(9) 0.152(13) 0.132(11) -0.020(9) 0.029(8) 0.055(9)
O1 0.164(9) 0.138(9) 0.165(9) 0.031(8) 0.086(9) 0.067(7)
O2 0.204(14) 0.219(14) 0.143(8) 0.012(11) 0.048(10) 0.090(12)
O3 0.151(11) 0.242(17) 0.227(15) 0.064(13) 0.037(9) 0.105(11)

_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
C1 N1 1.307(12) . ?
C1 C2 1.397(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.302(11) . ?
C5 N2 1.453(11) . ?
C6 N3 1.336(12) . ?
C6 C7 1.391(14) . ?
C6 N2 1.419(12) . ?
C7 C8 1.304(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.42(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.350(18) . ?
C9 H9 0.9300 . ?
C10 N3 1.371(14) . ?
C10 H10 0.9300 . ?
C11 N4 1.329(10) . ?
C11 N2 1.401(12) . ?
C11 C12 1.403(12) . ?
C12 C13 1.369(12) . ?
C12 H12 0.9300 . ?
C13 C12 1.369(12) 12_567 ?
C13 H13 0.9300 . ?
Cd1 N1 2.309(7) . ?
Cd1 N1 2.309(7) 8_677 ?
Cd1 O1 2.351(10) 8_677 ?
Cd1 O1 2.351(10) . ?
Cd1 N3 2.380(9) 8_677 ?
Cd1 N3 2.380(9) . ?
N4 C11 1.329(10) 12_567 ?
N5 O2 1.182(16) . ?
N5 O1 1.195(17) . ?
N5 O3 1.348(19) . ?
C14 O4 1.435(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.7(10) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.8(10) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.1(10) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
N1 C5 C4 123.8(8) . . ?
N1 C5 N2 116.6(7) . . ?
C4 C5 N2 119.6(9) . . ?
N3 C6 C7 123.2(10) . . ?
N3 C6 N2 115.3(9) . . ?
C7 C6 N2 121.5(9) . . ?
C8 C7 C6 120.3(12) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.8(13) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 116.7(12) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
C9 C10 N3 125.0(13) . . ?
C9 C10 H10 117.5 . . ?
N3 C10 H10 117.5 . . ?
N4 C11 N2 115.3(8) . . ?
N4 C11 C12 120.6(9) . . ?
N2 C11 C12 124.0(9) . . ?
C13 C12 C11 118.7(10) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C12 120.1(12) . 12_567 ?
C12 C13 H13 119.9 . . ?
C12 C13 H13 119.9 12_567 . ?
N1 Cd1 N1 174.1(4) . 8_677 ?
N1 Cd1 O1 83.3(3) . 8_677 ?
N1 Cd1 O1 92.3(3) 8_677 8_677 ?
N1 Cd1 O1 92.3(3) . . ?
N1 Cd1 O1 83.3(3) 8_677 . ?
O1 Cd1 O1 81.7(6) 8_677 . ?
N1 Cd1 N3 104.5(3) . 8_677 ?
N1 Cd1 N3 79.7(3) 8_677 8_677 ?
O1 Cd1 N3 171.0(3) 8_677 8_677 ?
O1 Cd1 N3 93.2(4) . 8_677 ?
N1 Cd1 N3 79.7(3) . . ?
N1 Cd1 N3 104.5(3) 8_677 . ?
O1 Cd1 N3 93.2(4) 8_677 . ?
O1 Cd1 N3 171.0(3) . . ?
N3 Cd1 N3 92.8(4) 8_677 . ?
C5 N1 C1 118.4(8) . . ?
C5 N1 Cd1 120.1(5) . . ?
C1 N1 Cd1 121.3(6) . . ?
C11 N2 C6 120.9(8) . . ?
C11 N2 C5 120.5(7) . . ?
C6 N2 C5 118.2(8) . . ?
C6 N3 C10 114.9(10) . . ?
C6 N3 Cd1 118.7(7) . . ?
C10 N3 Cd1 126.2(8) . . ?
C11 N4 C11 121.1(11) . 12_567 ?
O2 N5 O1 130(2) . . ?
O2 N5 O3 104.9(18) . . ?
O1 N5 O3 125.2(16) . . ?
N5 O1 Cd1 125.0(11) . . ?

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
N1 C1 C2 C3 0.4(19) . . . . ?
C1 C2 C3 C4 -4.4(19) . . . . ?
C2 C3 C4 C5 4.0(16) . . . . ?
C3 C4 C5 N1 0.6(16) . . . . ?
C3 C4 C5 N2 179.8(9) . . . . ?
N3 C6 C7 C8 -0.9(18) . . . . ?
N2 C6 C7 C8 176.9(11) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 N3 1.4(18) . . . . ?
N4 C11 C12 C13 -3.3(12) . . . . ?
N2 C11 C12 C13 174.8(7) . . . . ?
C11 C12 C13 C12 1.6(6) . . . 12_567 ?
C4 C5 N1 C1 -4.6(16) . . . . ?
N2 C5 N1 C1 176.1(10) . . . . ?
C4 C5 N1 Cd1 179.6(7) . . . . ?
N2 C5 N1 Cd1 0.3(13) . . . . ?
C2 C1 N1 C5 4.1(18) . . . . ?
C2 C1 N1 Cd1 179.9(9) . . . . ?
N1 Cd1 N1 C5 173.8(8) 8_677 . . . ?
O1 Cd1 N1 C5 133.0(9) 8_677 . . . ?
O1 Cd1 N1 C5 -145.6(8) . . . . ?
N3 Cd1 N1 C5 -51.8(9) 8_677 . . . ?
N3 Cd1 N1 C5 38.5(8) . . . . ?
N1 Cd1 N1 C1 -1.9(9) 8_677 . . . ?
O1 Cd1 N1 C1 -42.7(10) 8_677 . . . ?
O1 Cd1 N1 C1 38.6(10) . . . . ?
N3 Cd1 N1 C1 132.5(9) 8_677 . . . ?
N3 Cd1 N1 C1 -137.2(10) . . . . ?
N4 C11 N2 C6 -173.3(7) . . . . ?
C12 C11 N2 C6 8.5(13) . . . . ?
N4 C11 N2 C5 -0.9(11) . . . . ?
C12 C11 N2 C5 -179.1(8) . . . . ?
N3 C6 N2 C11 -120.5(9) . . . . ?
C7 C6 N2 C11 61.5(13) . . . . ?
N3 C6 N2 C5 66.9(11) . . . . ?
C7 C6 N2 C5 -111.1(10) . . . . ?
N1 C5 N2 C11 117.7(10) . . . . ?
C4 C5 N2 C11 -61.6(12) . . . . ?
N1 C5 N2 C6 -69.7(12) . . . . ?
C4 C5 N2 C6 111.0(10) . . . . ?
C7 C6 N3 C10 3.5(14) . . . . ?
N2 C6 N3 C10 -174.5(8) . . . . ?
C7 C6 N3 Cd1 179.1(8) . . . . ?
N2 C6 N3 Cd1 1.1(10) . . . . ?
C9 C10 N3 C6 -3.7(15) . . . . ?
C9 C10 N3 Cd1 -179.0(8) . . . . ?
N1 Cd1 N3 C6 -39.7(7) . . . . ?
N1 Cd1 N3 C6 144.6(7) 8_677 . . . ?
O1 Cd1 N3 C6 -122.2(7) 8_677 . . . ?
O1 Cd1 N3 C6 -67(2) . . . . ?
N3 Cd1 N3 C6 64.6(6) 8_677 . . . ?
N1 Cd1 N3 C10 135.4(8) . . . . ?
N1 Cd1 N3 C10 -40.3(8) 8_677 . . . ?
O1 Cd1 N3 C10 52.9(8) 8_677 . . . ?
O1 Cd1 N3 C10 108(2) . . . . ?
N3 Cd1 N3 C10 -120.3(9) 8_677 . . . ?
N2 C11 N4 C11 -176.6(9) . . . 12_567 ?
C12 C11 N4 C11 1.7(6) . . . 12_567 ?
O2 N5 O1 Cd1 165.8(14) . . . . ?
O3 N5 O1 Cd1 -16(2) . . . . ?
N1 Cd1 O1 N5 51.9(13) . . . . ?
N1 Cd1 O1 N5 -131.9(13) 8_677 . . . ?
O1 Cd1 O1 N5 134.8(15) 8_677 . . . ?
N3 Cd1 O1 N5 -52.7(13) 8_677 . . . ?
N3 Cd1 O1 N5 79(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.198


_database_code_depnum_ccdc_archive 'CCDC 712881'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cd N10 O7'
_chemical_formula_weight         726.99

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(1)22

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'

_cell_length_a                   15.7763(4)
_cell_length_b                   15.7763(4)
_cell_length_c                   20.7324(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4468.8(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            84653
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         28.29
_reflns_number_total             3711
_reflns_number_gt                3439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0622P)^2^+0.1966P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         3711
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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
Cd1 Cd 0.53320(2) 1.0000 0.0000 0.03046(10) Uani 1 2 d S . .
C1 C 0.5059(3) 0.7851(3) -0.00260(18) 0.0416(7) Uani 1 1 d . . .
H1 H 0.5753 0.8222 -0.0043 0.050 Uiso 1 1 calc R . .
C2 C 0.4608(3) 0.6849(3) -0.00421(18) 0.0458(8) Uani 1 1 d . . .
H2 H 0.4980 0.6527 -0.0070 0.055 Uiso 1 1 calc R . .
C3 C 0.3595(3) 0.6318(2) -0.00162(16) 0.0446(8) Uani 1 1 d . . .
H3 H 0.3262 0.5623 -0.0037 0.053 Uiso 1 1 calc R . .
C4 C 0.3072(3) 0.6798(2) 0.00400(15) 0.0357(7) Uani 1 1 d . . .
H4 H 0.2378 0.6443 0.0068 0.043 Uiso 1 1 calc R . .
C5 C 0.3586(2) 0.7816(2) 0.00550(14) 0.0266(6) Uani 1 1 d . . .
C6 C 0.3220(2) 0.8895(2) 0.07051(13) 0.0281(6) Uani 1 1 d . . .
C7 C 0.2455(3) 0.8631(2) 0.11337(16) 0.0362(7) Uani 1 1 d . . .
H7 H 0.1820 0.8101 0.1040 0.043 Uiso 1 1 calc R . .
C8 C 0.2631(3) 0.9150(3) 0.16971(19) 0.0452(9) Uani 1 1 d . . .
H8 H 0.2117 0.8987 0.1997 0.054 Uiso 1 1 calc R . .
C9 C 0.3563(3) 0.9913(3) 0.18236(16) 0.0454(8) Uani 1 1 d . . .
H9 H 0.3705 1.0276 0.2213 0.054 Uiso 1 1 calc R . .
C10 C 0.4280(3) 1.0130(3) 0.13710(17) 0.0398(8) Uani 1 1 d . . .
H10 H 0.4922 1.0651 0.1459 0.048 Uiso 1 1 calc R . .
C11 C 0.2400(2) 0.8266(2) -0.03489(14) 0.0267(6) Uani 1 1 d . . .
C12 C 0.1889(2) 0.8771(2) -0.03120(16) 0.0350(7) Uani 1 1 d . . .
H12 H 0.1934 0.9154 0.0054 0.042 Uiso 1 1 calc R . .
C13 C 0.13156(18) 0.86844(18) -0.0833 0.0436(11) Uani 1 2 d S . .
H13 H 0.0968 0.9032 -0.0833 0.052 Uiso 1 2 calc SR . .
C14 C 0.9341(7) -0.0268(6) 0.8522(4) 0.056(2) Uani 0.50 1 d P . .
H14 H 0.8726 -0.0486 0.8320 0.067 Uiso 0.50 1 calc PR . .
C15 C 1.0896(9) 0.1093(10) 0.8862(7) 0.109(5) Uani 0.50 1 d P . .
H15A H 1.0999 0.0560 0.8970 0.164 Uiso 0.50 1 d PR . .
H15B H 1.1358 0.1494 0.8539 0.164 Uiso 0.50 1 d PR . .
H15C H 1.0983 0.1479 0.9241 0.164 Uiso 0.50 1 d PR . .
C16 C 0.9595(11) 0.1368(8) 0.8421(12) 0.125(7) Uani 0.50 1 d P . .
H16A H 0.8932 0.1029 0.8269 0.187 Uiso 0.50 1 d PR . .
H16B H 0.9643 0.1764 0.8787 0.187 Uiso 0.50 1 d PR . .
H16C H 1.0019 0.1779 0.8085 0.187 Uiso 0.50 1 d PR . .
N1 N 0.45510(19) 0.83309(19) 0.00138(13) 0.0323(5) Uani 1 1 d . . .
N2 N 0.30877(19) 0.83598(19) 0.01238(11) 0.0291(5) Uani 1 1 d . . .
N3 N 0.41217(19) 0.96463(18) 0.08123(13) 0.0294(5) Uani 1 1 d . . .
N4 N 0.23151(13) 0.76849(13) -0.0833 0.0267(7) Uani 1 2 d S . .
N5 N 0.6698(2) 1.0340(2) 0.12648(15) 0.0427(7) Uani 1 1 d . . .
N6 N 0.9897(7) 0.0675(6) 0.8606(4) 0.065(2) Uani 0.50 1 d P . .
O1 O 0.6399(2) 0.9886(2) 0.07408(13) 0.0557(7) Uani 1 1 d . . .
O2 O 0.6552(3) 1.1026(3) 0.13870(19) 0.0821(11) Uani 1 1 d . . .
O3 O 0.7143(3) 1.0128(3) 0.16467(17) 0.0818(11) Uani 1 1 d . . .
O4 O 0.9535(6) -0.0883(5) 0.8675(4) 0.077(2) Uani 0.50 1 d P . .

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
Cd1 0.02864(13) 0.02616(16) 0.03574(16) -0.00118(13) -0.00059(7) 0.01308(8)
C1 0.0423(18) 0.0440(18) 0.0503(19) -0.0042(17) -0.0059(16) 0.0304(16)
C2 0.067(2) 0.047(2) 0.0432(17) -0.0014(17) -0.004(2) 0.043(2)
C3 0.075(3) 0.0300(16) 0.0330(15) -0.0045(14) -0.0076(18) 0.0297(17)
C4 0.0446(18) 0.0258(14) 0.0319(14) -0.0006(13) -0.0043(15) 0.0139(13)
C5 0.0348(15) 0.0254(13) 0.0219(12) -0.0017(11) -0.0034(12) 0.0169(12)
C6 0.0326(15) 0.0252(14) 0.0277(13) -0.0006(11) -0.0008(11) 0.0152(13)
C7 0.0377(17) 0.0312(16) 0.0398(16) 0.0038(13) 0.0066(13) 0.0175(14)
C8 0.064(2) 0.049(2) 0.0378(17) 0.0082(16) 0.0144(17) 0.039(2)
C9 0.073(3) 0.045(2) 0.0309(16) -0.0065(15) -0.0006(16) 0.039(2)
C10 0.048(2) 0.0327(19) 0.0401(16) -0.0091(14) -0.0103(15) 0.0212(17)
C11 0.0221(13) 0.0221(12) 0.0321(14) 0.0004(11) 0.0012(11) 0.0081(11)
C12 0.0389(18) 0.0352(16) 0.0385(15) -0.0067(13) -0.0023(13) 0.0243(14)
C13 0.047(2) 0.047(2) 0.053(3) -0.007(2) -0.007(2) 0.036(2)
C14 0.067(5) 0.041(4) 0.060(5) -0.003(4) -0.012(4) 0.027(4)
C15 0.079(9) 0.079(9) 0.114(10) -0.026(7) -0.016(7) -0.003(7)
C16 0.129(14) 0.051(6) 0.211(19) -0.005(11) -0.012(17) 0.057(8)
N1 0.0321(13) 0.0308(13) 0.0390(13) -0.0057(12) -0.0060(13) 0.0195(11)
N2 0.0292(12) 0.0284(13) 0.0321(13) -0.0054(10) -0.0030(10) 0.0162(10)
N3 0.0329(13) 0.0261(11) 0.0297(11) -0.0027(10) -0.0031(10) 0.0150(11)
N4 0.0247(11) 0.0247(11) 0.0295(16) 0.0007(11) 0.0007(11) 0.0114(13)
N5 0.0305(14) 0.0509(18) 0.0402(15) 0.0003(13) -0.0050(12) 0.0155(13)
N6 0.076(6) 0.042(4) 0.067(4) -0.002(3) 0.005(5) 0.022(4)
O1 0.0601(17) 0.0569(17) 0.0526(15) -0.0133(14) -0.0267(14) 0.0312(15)
O2 0.084(3) 0.101(3) 0.081(2) -0.033(2) -0.024(2) 0.061(3)
O3 0.097(3) 0.113(3) 0.0568(17) -0.011(2) -0.0327(19) 0.069(3)
O4 0.103(6) 0.046(4) 0.088(5) -0.011(3) -0.032(4) 0.041(4)

_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
Cd1 N1 2.282(3) 8_675 ?
Cd1 N1 2.282(3) . ?
Cd1 O1 2.351(3) . ?
Cd1 O1 2.351(3) 8_675 ?
Cd1 N3 2.393(3) 8_675 ?
Cd1 N3 2.393(3) . ?
C1 N1 1.352(4) . ?
C1 C2 1.372(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.322(4) . ?
C5 N2 1.431(4) . ?
C6 N3 1.339(4) . ?
C6 C7 1.385(4) . ?
C6 N2 1.426(4) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C10 N3 1.340(4) . ?
C10 H10 0.9500 . ?
C11 N4 1.320(3) . ?
C11 C12 1.392(4) . ?
C11 N2 1.413(4) . ?
C12 C13 1.371(4) . ?
C12 H12 0.9500 . ?
C13 C12 1.371(4) 10_664 ?
C13 H13 0.9500 . ?
C14 O4 1.196(10) . ?
C14 N6 1.307(11) . ?
C14 N6 1.761(12) 9_766 ?
C14 C15 1.780(16) 9_766 ?
C14 C14 1.96(2) 9_766 ?
C14 H14 0.9500 . ?
C15 N6 1.471(15) . ?
C15 C14 1.780(16) 9_766 ?
C15 O4 1.920(19) 10_666 ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C16 1.17(3) 9_766 ?
C16 N6 1.445(14) . ?
C16 N6 1.678(16) 9_766 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9599 . ?
N4 C11 1.320(3) 10_664 ?
N5 O3 1.211(4) . ?
N5 O2 1.239(5) . ?
N5 O1 1.256(4) . ?
N6 N6 1.166(15) 9_766 ?
N6 C16 1.678(16) 9_766 ?
N6 C14 1.761(12) 9_766 ?
O4 C15 1.920(19) 10_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 175.76(13) 8_675 . ?
N1 Cd1 O1 92.66(10) 8_675 . ?
N1 Cd1 O1 84.14(10) . . ?
N1 Cd1 O1 84.14(10) 8_675 8_675 ?
N1 Cd1 O1 92.66(10) . 8_675 ?
O1 Cd1 O1 82.10(15) . 8_675 ?
N1 Cd1 N3 79.31(9) 8_675 8_675 ?
N1 Cd1 N3 103.64(9) . 8_675 ?
O1 Cd1 N3 170.70(10) . 8_675 ?
O1 Cd1 N3 92.33(10) 8_675 8_675 ?
N1 Cd1 N3 103.64(9) 8_675 . ?
N1 Cd1 N3 79.31(9) . . ?
O1 Cd1 N3 92.33(10) . . ?
O1 Cd1 N3 170.70(10) 8_675 . ?
N3 Cd1 N3 94.12(12) 8_675 . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 N2 116.6(2) . . ?
C4 C5 N2 121.1(3) . . ?
N3 C6 C7 122.7(3) . . ?
N3 C6 N2 116.2(3) . . ?
C7 C6 N2 121.1(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N3 C10 C9 123.5(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C12 123.5(3) . . ?
N4 C11 N2 114.0(3) . . ?
C12 C11 N2 122.4(3) . . ?
C13 C12 C11 116.2(3) . . ?
C13 C12 H12 121.9 . . ?
C11 C12 H12 121.9 . . ?
C12 C13 C12 122.0(4) . 10_664 ?
C12 C13 H13 119.0 . . ?
C12 C13 H13 119.0 10_664 . ?
O4 C14 N6 126.1(9) . . ?
O4 C14 N6 124.9(9) . 9_766 ?
N6 C14 N6 41.4(6) . 9_766 ?
O4 C14 C15 138.4(10) . 9_766 ?
N6 C14 C15 78.6(7) . 9_766 ?
N6 C14 C15 49.1(6) 9_766 9_766 ?
O4 C14 C14 84.4(7) . 9_766 ?
N6 C14 C14 61.4(6) . 9_766 ?
N6 C14 C14 40.6(4) 9_766 9_766 ?
C15 C14 C14 80.4(6) 9_766 9_766 ?
O4 C14 H14 116.9 . . ?
N6 C14 H14 116.9 . . ?
N6 C14 H14 101.3 9_766 . ?
C15 C14 H14 52.7 9_766 . ?
C14 C14 H14 129.5 9_766 . ?
N6 C15 C14 64.8(6) . 9_766 ?
N6 C15 O4 110.3(9) . 10_666 ?
C14 C15 O4 116.9(9) 9_766 10_666 ?
N6 C15 H15A 107.7 . . ?
C14 C15 H15A 73.9 9_766 . ?
O4 C15 H15A 46.4 10_666 . ?
N6 C15 H15B 109.5 . . ?
C14 C15 H15B 71.3 9_766 . ?
O4 C15 H15B 138.6 10_666 . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 111.2 . . ?
C14 C15 H15C 175.7 9_766 . ?
O4 C15 H15C 65.5 10_666 . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C16 N6 79.2(10) 9_766 . ?
C16 C16 N6 57.8(10) 9_766 9_766 ?
N6 C16 N6 43.0(7) . 9_766 ?
C16 C16 H16A 142.4 9_766 . ?
N6 C16 H16A 110.1 . . ?
N6 C16 H16A 103.5 9_766 . ?
C16 C16 H16B 100.5 9_766 . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16B 143.9 9_766 . ?
H16A C16 H16B 109.5 . . ?
C16 C16 H16C 36.8 9_766 . ?
N6 C16 H16C 108.8 . . ?
N6 C16 H16C 71.6 9_766 . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Cd1 120.06(19) . . ?
C1 N1 Cd1 121.0(2) . . ?
C11 N2 C6 121.7(3) . . ?
C11 N2 C5 119.4(2) . . ?
C6 N2 C5 118.5(2) . . ?
C6 N3 C10 117.4(3) . . ?
C6 N3 Cd1 117.41(19) . . ?
C10 N3 Cd1 125.2(2) . . ?
C11 N4 C11 118.3(4) . 10_664 ?
O3 N5 O2 119.6(4) . . ?
O3 N5 O1 120.8(4) . . ?
O2 N5 O1 119.6(3) . . ?
N6 N6 C14 90.6(7) 9_766 . ?
N6 N6 C16 79.2(10) 9_766 . ?
C14 N6 C16 122.6(10) . . ?
N6 N6 C15 97.2(12) 9_766 . ?
C14 N6 C15 121.1(9) . . ?
C16 N6 C15 116.2(11) . . ?
N6 N6 C16 57.8(8) 9_766 9_766 ?
C14 N6 C16 144.9(10) . 9_766 ?
C16 N6 C16 43.0(12) . 9_766 ?
C15 N6 C16 81.1(9) . 9_766 ?
N6 N6 C14 47.9(5) 9_766 9_766 ?
C14 N6 C14 78.0(8) . 9_766 ?
C16 N6 C14 125.0(11) . 9_766 ?
C15 N6 C14 66.1(7) . 9_766 ?
C16 N6 C14 89.2(7) 9_766 9_766 ?
N5 O1 Cd1 126.9(2) . . ?
C14 O4 C15 84.1(8) . 10_666 ?

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
N1 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 N2 -178.9(3) . . . . ?
N3 C6 C7 C8 -1.1(5) . . . . ?
N2 C6 C7 C8 177.7(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 N3 0.4(5) . . . . ?
N4 C11 C12 C13 -3.7(4) . . . . ?
N2 C11 C12 C13 174.0(2) . . . . ?
C11 C12 C13 C12 1.7(2) . . . 10_664 ?
C4 C5 N1 C1 -1.9(5) . . . . ?
N2 C5 N1 C1 177.4(3) . . . . ?
C4 C5 N1 Cd1 177.4(2) . . . . ?
N2 C5 N1 Cd1 -3.2(4) . . . . ?
C2 C1 N1 C5 1.7(5) . . . . ?
C2 C1 N1 Cd1 -177.6(3) . . . . ?
N1 Cd1 N1 C5 176.2(2) 8_675 . . . ?
O1 Cd1 N1 C5 135.2(3) . . . . ?
O1 Cd1 N1 C5 -143.0(2) 8_675 . . . ?
N3 Cd1 N1 C5 -50.0(3) 8_675 . . . ?
N3 Cd1 N1 C5 41.7(2) . . . . ?
N1 Cd1 N1 C1 -4.5(3) 8_675 . . . ?
O1 Cd1 N1 C1 -45.5(3) . . . . ?
O1 Cd1 N1 C1 36.3(3) 8_675 . . . ?
N3 Cd1 N1 C1 129.3(3) 8_675 . . . ?
N3 Cd1 N1 C1 -139.0(3) . . . . ?
N4 C11 N2 C6 -175.0(2) . . . . ?
C12 C11 N2 C6 7.1(4) . . . . ?
N4 C11 N2 C5 -2.2(4) . . . . ?
C12 C11 N2 C5 179.9(3) . . . . ?
N3 C6 N2 C11 -121.3(3) . . . . ?
C7 C6 N2 C11 59.8(4) . . . . ?
N3 C6 N2 C5 65.9(4) . . . . ?
C7 C6 N2 C5 -113.1(3) . . . . ?
N1 C5 N2 C11 119.8(3) . . . . ?
C4 C5 N2 C11 -60.8(4) . . . . ?
N1 C5 N2 C6 -67.1(4) . . . . ?
C4 C5 N2 C6 112.2(3) . . . . ?
C7 C6 N3 C10 2.4(5) . . . . ?
N2 C6 N3 C10 -176.6(3) . . . . ?
C7 C6 N3 Cd1 -178.8(2) . . . . ?
N2 C6 N3 Cd1 2.3(3) . . . . ?
C9 C10 N3 C6 -2.0(5) . . . . ?
C9 C10 N3 Cd1 179.3(3) . . . . ?
N1 Cd1 N3 C6 141.9(2) 8_675 . . . ?
N1 Cd1 N3 C6 -41.2(2) . . . . ?
O1 Cd1 N3 C6 -124.8(2) . . . . ?
O1 Cd1 N3 C6 -71.9(7) 8_675 . . . ?
N3 Cd1 N3 C6 61.9(2) 8_675 . . . ?
N1 Cd1 N3 C10 -39.4(3) 8_675 . . . ?
N1 Cd1 N3 C10 137.5(3) . . . . ?
O1 Cd1 N3 C10 53.9(3) . . . . ?
O1 Cd1 N3 C10 106.8(6) 8_675 . . . ?
N3 Cd1 N3 C10 -119.4(3) 8_675 . . . ?
C12 C11 N4 C11 2.0(2) . . . 10_664 ?
N2 C11 N4 C11 -175.9(3) . . . 10_664 ?
O4 C14 N6 N6 104.2(12) . . . 9_766 ?
C15 C14 N6 N6 -38.7(9) 9_766 . . 9_766 ?
C14 C14 N6 N6 46.6(7) 9_766 . . 9_766 ?
O4 C14 N6 C16 -178.3(15) . . . . ?
N6 C14 N6 C16 77.5(14) 9_766 . . . ?
C15 C14 N6 C16 38.8(14) 9_766 . . . ?
C14 C14 N6 C16 124.1(14) 9_766 . . . ?
O4 C14 N6 C15 5.3(16) . . . . ?
N6 C14 N6 C15 -98.8(13) 9_766 . . . ?
C15 C14 N6 C15 -137.5(8) 9_766 . . . ?
C14 C14 N6 C15 -52.3(10) 9_766 . . . ?
O4 C14 N6 C16 128.5(15) . . . 9_766 ?
N6 C14 N6 C16 24.3(13) 9_766 . . 9_766 ?
C15 C14 N6 C16 -14.4(17) 9_766 . . 9_766 ?
C14 C14 N6 C16 70.9(15) 9_766 . . 9_766 ?
O4 C14 N6 C14 57.6(10) . . . 9_766 ?
N6 C14 N6 C14 -46.6(7) 9_766 . . 9_766 ?
C15 C14 N6 C14 -85.3(7) 9_766 . . 9_766 ?
C16 C16 N6 N6 -54(2) 9_766 . . 9_766 ?
C16 C16 N6 C14 -137.5(18) 9_766 . . . ?
N6 C16 N6 C14 -83.7(12) 9_766 . . . ?
C16 C16 N6 C15 39(3) 9_766 . . . ?
N6 C16 N6 C15 92.8(14) 9_766 . . . ?
N6 C16 N6 C16 54(2) 9_766 . . 9_766 ?
C16 C16 N6 C14 -39(3) 9_766 . . 9_766 ?
N6 C16 N6 C14 14.7(8) 9_766 . . 9_766 ?
C14 C15 N6 N6 -37.4(5) 9_766 . . 9_766 ?
O4 C15 N6 N6 -148.4(7) 10_666 . . 9_766 ?
C14 C15 N6 C14 57.8(11) 9_766 . . . ?
O4 C15 N6 C14 -53.3(12) 10_666 . . . ?
C14 C15 N6 C16 -118.8(13) 9_766 . . . ?
O4 C15 N6 C16 130.2(13) 10_666 . . . ?
C14 C15 N6 C16 -93.1(8) 9_766 . . 9_766 ?
O4 C15 N6 C16 155.9(11) 10_666 . . 9_766 ?
O4 C15 N6 C14 -111.0(10) 10_666 . . 9_766 ?
O3 N5 O1 Cd1 170.2(3) . . . . ?
O2 N5 O1 Cd1 -11.2(5) . . . . ?
N1 Cd1 O1 N5 50.0(3) 8_675 . . . ?
N1 Cd1 O1 N5 -132.8(3) . . . . ?
O1 Cd1 O1 N5 133.7(4) 8_675 . . . ?
N3 Cd1 O1 N5 80.1(7) 8_675 . . . ?
N3 Cd1 O1 N5 -53.8(3) . . . . ?
N6 C14 O4 C15 90.5(11) . . . 10_666 ?
N6 C14 O4 C15 142.0(9) 9_766 . . 10_666 ?
C15 C14 O4 C15 -152.6(14) 9_766 . . 10_666 ?
C14 C14 O4 C15 138.6(7) 9_766 . . 10_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 712882'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ligand_bpab

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N6 O3'
_chemical_formula_weight         470.53

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.439(3)
_cell_length_b                   8.1148(18)
_cell_length_c                   20.524(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.613(5)
_cell_angle_gamma                90.00
_cell_volume                     2406.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(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          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      293(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  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8075
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4092
_reflns_number_gt                1923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0588P)^2^+2.2836P] 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         4092
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_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
N2 N 0.2856(2) 0.9695(5) 0.20280(16) 0.0639(10) Uani 1 1 d . . .
N5 N 0.1015(2) 0.9376(4) -0.04611(16) 0.0593(10) Uani 1 1 d . . .
C3 C 0.1947(3) 0.9535(5) 0.0783(2) 0.0571(11) Uani 1 1 d . . .
H3 H 0.1662 1.0527 0.0813 0.068 Uiso 1 1 calc R . .
N8 N 0.2040(3) 1.1449(5) -0.0534(2) 0.0833(12) Uani 1 1 d . . .
C5 C 0.1710(3) 0.8713(6) 0.0153(2) 0.0581(11) Uani 1 1 d . . .
C6 C 0.2612(3) 0.8872(6) 0.1368(2) 0.0602(12) Uani 1 1 d . . .
C7 C -0.0068(3) 0.7354(5) -0.0390(2) 0.0578(11) Uani 1 1 d . . .
H7 H 0.0220 0.7351 0.0092 0.069 Uiso 1 1 calc R . .
N4 N -0.0152(3) 0.8401(6) -0.1492(2) 0.0866(13) Uani 1 1 d . . .
N7 N 0.3737(3) 1.1539(6) 0.1667(2) 0.0797(12) Uani 1 1 d . . .
C10 C 0.0241(3) 0.8361(6) -0.0789(2) 0.0587(11) Uani 1 1 d . . .
C11 C 0.1155(3) 1.0900(6) -0.0733(2) 0.0592(11) Uani 1 1 d . . .
C12 C 0.3361(3) 1.1161(6) 0.2138(2) 0.0632(12) Uani 1 1 d . . .
N3 N 0.3475(3) 0.8788(6) 0.3192(2) 0.0926(14) Uani 1 1 d . . .
C14 C 0.2784(3) 0.8728(6) 0.2584(2) 0.0657(12) Uani 1 1 d . . .
C34 C 0.0440(3) 1.1777(6) -0.1160(2) 0.0703(13) Uani 1 1 d . . .
H34 H -0.0162 1.1388 -0.1275 0.084 Uiso 1 1 calc R . .
C16 C -0.0800(3) 0.6352(6) -0.0699(3) 0.0760(14) Uani 1 1 d . . .
H16 H -0.1010 0.5650 -0.0429 0.091 Uiso 1 1 calc R . .
C17 C 0.2125(3) 0.7239(6) 0.0109(2) 0.0695(13) Uani 1 1 d . . .
H17 H 0.1963 0.6689 -0.0314 0.083 Uiso 1 1 calc R . .
C18 C 0.3038(3) 0.7410(6) 0.1324(2) 0.0751(14) Uani 1 1 d . . .
H18 H 0.3496 0.6985 0.1716 0.090 Uiso 1 1 calc R . .
C19 C -0.1234(3) 0.6366(7) -0.1413(3) 0.0829(15) Uani 1 1 d . . .
H19 H -0.1739 0.5688 -0.1629 0.099 Uiso 1 1 calc R . .
C20 C 0.1475(6) 1.3822(7) -0.1250(3) 0.0965(18) Uani 1 1 d . . .
H20 H 0.1587 1.4807 -0.1438 0.116 Uiso 1 1 calc R . .
C21 C 0.2789(3) 0.6571(7) 0.0700(3) 0.0840(15) Uani 1 1 d . . .
H21 H 0.3063 0.5564 0.0674 0.101 Uiso 1 1 calc R . .
C22 C 0.2177(4) 1.2943(7) -0.0798(3) 0.0921(17) Uani 1 1 d . . .
H22 H 0.2775 1.3366 -0.0662 0.110 Uiso 1 1 calc R . .
C23 C 0.1980(5) 0.6767(8) 0.2980(4) 0.113(2) Uani 1 1 d . . .
H23 H 0.1474 0.6073 0.2904 0.136 Uiso 1 1 calc R . .
C24 C 0.0602(5) 1.3219(8) -0.1420(3) 0.0957(18) Uani 1 1 d . . .
H24 H 0.0108 1.3814 -0.1722 0.115 Uiso 1 1 calc R . .
C25 C 0.2022(4) 0.7773(7) 0.2466(3) 0.0847(16) Uani 1 1 d . . .
H25 H 0.1538 0.7810 0.2040 0.102 Uiso 1 1 calc R . .
C33 C 0.3443(4) 1.2177(7) 0.2698(3) 0.0887(16) Uani 1 1 d . . .
H33 H 0.3153 1.1918 0.3013 0.106 Uiso 1 1 calc R . .
C27 C -0.0900(4) 0.7407(7) -0.1790(3) 0.0892(16) Uani 1 1 d . . .
H27 H -0.1194 0.7439 -0.2271 0.107 Uiso 1 1 calc R . .
C28 C 0.3974(4) 1.3601(8) 0.2775(4) 0.110(2) Uani 1 1 d . . .
H28 H 0.4052 1.4307 0.3148 0.133 Uiso 1 1 calc R . .
C29 C 0.2663(6) 0.6775(8) 0.3595(4) 0.115(2) Uani 1 1 d . . .
H29 H 0.2638 0.6090 0.3951 0.138 Uiso 1 1 calc R . .
C30 C 0.4226(4) 1.2920(9) 0.1759(4) 0.105(2) Uani 1 1 d . . .
H30 H 0.4481 1.3191 0.1424 0.126 Uiso 1 1 calc R . .
C31 C 0.4380(4) 1.3953(9) 0.2298(5) 0.124(3) Uani 1 1 d . . .
H31 H 0.4751 1.4881 0.2346 0.148 Uiso 1 1 calc R . .
C32 C 0.3400(5) 0.7791(9) 0.3699(3) 0.112(2) Uani 1 1 d . . .
H32 H 0.3869 0.7803 0.4134 0.135 Uiso 1 1 calc R . .
O1 O 0.3917(4) 0.0379(10) 0.0433(3) 0.239(4) Uani 1 1 d . . .
H1A H 0.4427 0.0753 0.0712 0.286 Uiso 1 1 d R . .
H1B H 0.4036 -0.0402 0.0201 0.286 Uiso 1 1 d R . .
O2 O 0.5173(6) 0.6959(18) 0.5301(4) 0.368(7) Uani 1 1 d . . .
H2A H 0.5013 0.5994 0.5373 0.442 Uiso 1 1 d R . .
H2B H 0.5535 0.7520 0.5637 0.442 Uiso 1 1 d R . .
O3 O 0.5001(8) 0.9374(19) 0.5624(5) 0.436(8) Uani 1 1 d . . .
H3A H 0.4872 0.9056 0.5974 0.523 Uiso 1 1 d R . .
H3B H 0.5459 1.0009 0.5680 0.523 Uiso 1 1 d 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
N2 0.076(3) 0.065(3) 0.050(2) -0.0024(19) 0.0217(18) -0.010(2)
N5 0.064(2) 0.058(2) 0.054(2) 0.0099(18) 0.0185(17) -0.0002(19)
C3 0.063(3) 0.052(3) 0.059(3) 0.003(2) 0.024(2) 0.004(2)
N8 0.101(3) 0.075(3) 0.085(3) -0.003(2) 0.046(2) -0.013(3)
C5 0.066(3) 0.055(3) 0.055(2) 0.003(2) 0.024(2) 0.004(2)
C6 0.065(3) 0.059(3) 0.060(3) 0.001(2) 0.026(2) 0.000(2)
C7 0.062(3) 0.053(3) 0.058(2) 0.008(2) 0.020(2) -0.001(2)
N4 0.095(3) 0.100(4) 0.064(3) 0.001(2) 0.027(2) 0.001(3)
N7 0.066(3) 0.082(3) 0.088(3) 0.022(2) 0.023(2) -0.008(2)
C10 0.064(3) 0.056(3) 0.056(3) 0.001(2) 0.022(2) 0.004(2)
C11 0.076(3) 0.055(3) 0.057(2) 0.000(2) 0.036(2) -0.002(3)
C12 0.057(3) 0.059(3) 0.064(3) 0.007(2) 0.008(2) -0.001(2)
N3 0.092(3) 0.112(4) 0.068(3) 0.017(3) 0.021(2) 0.001(3)
C14 0.076(3) 0.065(3) 0.058(3) -0.003(2) 0.025(2) -0.002(3)
C34 0.076(3) 0.066(3) 0.070(3) 0.022(3) 0.028(3) 0.010(3)
C16 0.079(3) 0.056(3) 0.097(4) 0.011(3) 0.036(3) -0.001(3)
C17 0.085(3) 0.063(3) 0.061(3) -0.002(2) 0.028(2) 0.009(3)
C18 0.084(3) 0.073(4) 0.062(3) 0.006(3) 0.018(2) 0.018(3)
C19 0.074(3) 0.067(4) 0.093(4) -0.008(3) 0.011(3) 0.001(3)
C20 0.156(6) 0.062(4) 0.086(4) 0.008(3) 0.060(4) -0.007(4)
C21 0.095(4) 0.075(4) 0.081(3) 0.006(3) 0.030(3) 0.031(3)
C22 0.116(5) 0.077(4) 0.094(4) -0.002(3) 0.050(4) -0.026(4)
C23 0.148(6) 0.111(5) 0.104(5) -0.022(4) 0.075(5) -0.048(5)
C24 0.123(5) 0.082(4) 0.087(4) 0.015(3) 0.042(4) 0.022(4)
C25 0.094(4) 0.095(4) 0.069(3) -0.006(3) 0.034(3) -0.034(3)
C33 0.095(4) 0.074(4) 0.081(4) -0.010(3) 0.011(3) -0.001(3)
C27 0.092(4) 0.094(4) 0.070(3) -0.004(3) 0.015(3) -0.005(4)
C28 0.097(5) 0.076(5) 0.123(5) -0.025(4) -0.006(4) -0.003(4)
C29 0.181(7) 0.096(5) 0.099(5) 0.004(4) 0.089(5) -0.008(5)
C30 0.078(4) 0.101(5) 0.124(5) 0.028(4) 0.019(4) -0.013(4)
C31 0.077(4) 0.092(6) 0.169(8) 0.033(5) 0.004(5) -0.011(4)
C32 0.130(6) 0.131(6) 0.069(4) 0.021(4) 0.027(4) 0.013(5)
O1 0.170(5) 0.430(11) 0.146(4) -0.076(6) 0.093(4) -0.140(6)
O2 0.255(9) 0.64(2) 0.165(7) -0.069(10) 0.025(6) 0.141(12)
O3 0.394(14) 0.55(2) 0.336(12) -0.173(16) 0.101(12) -0.117(15)

_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
N2 C12 1.396(5) . ?
N2 C14 1.422(5) . ?
N2 C6 1.436(5) . ?
N5 C11 1.405(5) . ?
N5 C10 1.412(5) . ?
N5 C5 1.441(5) . ?
C3 C5 1.384(5) . ?
C3 C6 1.385(5) . ?
C3 H3 0.9300 . ?
N8 C11 1.356(5) . ?
N8 C22 1.375(6) . ?
C5 C17 1.375(6) . ?
C6 C18 1.375(6) . ?
C7 C16 1.355(6) . ?
C7 C10 1.358(5) . ?
C7 H7 0.9300 . ?
N4 C10 1.355(5) . ?
N4 C27 1.364(6) . ?
N7 C30 1.327(7) . ?
N7 C12 1.328(6) . ?
C11 C34 1.346(6) . ?
C12 C33 1.384(6) . ?
N3 C14 1.326(5) . ?
N3 C32 1.355(7) . ?
C14 C25 1.357(6) . ?
C34 C24 1.346(7) . ?
C34 H34 0.9300 . ?
C16 C19 1.379(6) . ?
C16 H16 0.9300 . ?
C17 C21 1.392(6) . ?
C17 H17 0.9300 . ?
C18 C21 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C27 1.364(7) . ?
C19 H19 0.9300 . ?
C20 C22 1.356(7) . ?
C20 C24 1.358(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C29 1.330(8) . ?
C23 C25 1.354(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C33 C28 1.394(8) . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C28 C31 1.364(9) . ?
C28 H28 0.9300 . ?
C29 C32 1.359(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.342(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?

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
C12 N2 C14 122.5(4) . . ?
C12 N2 C6 119.7(4) . . ?
C14 N2 C6 115.6(4) . . ?
C11 N5 C10 123.2(4) . . ?
C11 N5 C5 120.3(4) . . ?
C10 N5 C5 116.3(3) . . ?
C5 C3 C6 119.7(4) . . ?
C5 C3 H3 120.2 . . ?
C6 C3 H3 120.2 . . ?
C11 N8 C22 116.7(5) . . ?
C17 C5 C3 120.2(4) . . ?
C17 C5 N5 119.2(4) . . ?
C3 C5 N5 120.5(4) . . ?
C18 C6 C3 120.3(4) . . ?
C18 C6 N2 119.4(4) . . ?
C3 C6 N2 120.4(4) . . ?
C16 C7 C10 119.4(4) . . ?
C16 C7 H7 120.3 . . ?
C10 C7 H7 120.3 . . ?
C10 N4 C27 117.0(4) . . ?
C30 N7 C12 117.7(5) . . ?
N4 C10 C7 122.5(4) . . ?
N4 C10 N5 118.7(4) . . ?
C7 C10 N5 118.8(4) . . ?
C34 C11 N8 122.1(4) . . ?
C34 C11 N5 121.2(4) . . ?
N8 C11 N5 116.7(4) . . ?
N7 C12 C33 122.2(5) . . ?
N7 C12 N2 116.2(4) . . ?
C33 C12 N2 121.6(5) . . ?
C14 N3 C32 116.2(5) . . ?
N3 C14 C25 123.3(5) . . ?
N3 C14 N2 118.0(4) . . ?
C25 C14 N2 118.6(4) . . ?
C24 C34 C11 119.6(5) . . ?
C24 C34 H34 120.2 . . ?
C11 C34 H34 120.2 . . ?
C7 C16 C19 120.4(5) . . ?
C7 C16 H16 119.8 . . ?
C19 C16 H16 119.8 . . ?
C5 C17 C21 119.9(4) . . ?
C5 C17 H17 120.0 . . ?
C21 C17 H17 120.0 . . ?
C6 C18 C21 120.2(4) . . ?
C6 C18 H18 119.9 . . ?
C21 C18 H18 119.9 . . ?
C27 C19 C16 117.9(5) . . ?
C27 C19 H19 121.0 . . ?
C16 C19 H19 121.0 . . ?
C22 C20 C24 118.0(6) . . ?
C22 C20 H20 121.0 . . ?
C24 C20 H20 121.0 . . ?
C18 C21 C17 119.7(5) . . ?
C18 C21 H21 120.1 . . ?
C17 C21 H21 120.1 . . ?
C20 C22 N8 122.4(6) . . ?
C20 C22 H22 118.8 . . ?
N8 C22 H22 118.8 . . ?
C29 C23 C25 119.8(6) . . ?
C29 C23 H23 120.1 . . ?
C25 C23 H23 120.1 . . ?
C34 C24 C20 121.1(6) . . ?
C34 C24 H24 119.4 . . ?
C20 C24 H24 119.4 . . ?
C23 C25 C14 118.8(5) . . ?
C23 C25 H25 120.6 . . ?
C14 C25 H25 120.6 . . ?
C12 C33 C28 117.7(6) . . ?
C12 C33 H33 121.2 . . ?
C28 C33 H33 121.2 . . ?
C19 C27 N4 122.8(5) . . ?
C19 C27 H27 118.6 . . ?
N4 C27 H27 118.6 . . ?
C31 C28 C33 119.6(7) . . ?
C31 C28 H28 120.2 . . ?
C33 C28 H28 120.2 . . ?
C23 C29 C32 119.5(6) . . ?
C23 C29 H29 120.2 . . ?
C32 C29 H29 120.2 . . ?
N7 C30 C31 124.8(7) . . ?
N7 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C30 C31 C28 117.9(7) . . ?
C30 C31 H31 121.0 . . ?
C28 C31 H31 121.0 . . ?
N3 C32 C29 122.3(6) . . ?
N3 C32 H32 118.9 . . ?
C29 C32 H32 118.9 . . ?
H1A O1 H1B 108.2 . . ?
H2A O2 H2B 120.0 . . ?
H3A O3 H3B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 712884'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ligand_bpafb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 F N6 O0'
_chemical_formula_weight         434.47

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'
F F 0.0171 0.0103 '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)/c

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

_cell_length_a                   13.9282(18)
_cell_length_b                   16.957(2)
_cell_length_c                   9.4902(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.412(2)
_cell_angle_gamma                90.00
_cell_volume                     2160.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      293(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  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10729
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3786
_reflns_number_gt                2672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0990P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0093(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3786
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.42661(14) -0.11857(11) 0.8775(2) 0.0466(5) Uani 1 1 d . . .
C2 C 0.50994(15) -0.14646(11) 0.9809(2) 0.0483(5) Uani 1 1 d . . .
H2 H 0.5206 -0.1337 1.0791 0.058 Uiso 1 1 calc R . .
C3 C 0.57616(16) -0.19325(12) 0.9351(3) 0.0569(6) Uani 1 1 d . . .
H3 H 0.6325 -0.2128 1.0021 0.068 Uiso 1 1 calc R . .
C4 C 0.55831(17) -0.21085(13) 0.7895(3) 0.0642(6) Uani 1 1 d . . .
H4 H 0.6025 -0.2420 0.7558 0.077 Uiso 1 1 calc R . .
C5 C 0.47431(19) -0.18165(14) 0.6953(3) 0.0704(7) Uani 1 1 d . . .
H5 H 0.4626 -0.1939 0.5966 0.085 Uiso 1 1 calc R . .
C6 C 0.34938(14) -0.07578(12) 1.0661(2) 0.0487(5) Uani 1 1 d . . .
C7 C 0.36494(16) -0.01269(13) 1.1605(2) 0.0584(6) Uani 1 1 d . . .
H7 H 0.3806 0.0367 1.1302 0.070 Uiso 1 1 calc R . .
C8 C 0.35697(19) -0.02374(16) 1.2998(3) 0.0714(7) Uani 1 1 d . . .
H8 H 0.3662 0.0183 1.3651 0.086 Uiso 1 1 calc R . .
C9 C 0.3351(2) -0.09756(18) 1.3421(3) 0.0849(8) Uani 1 1 d . . .
H9 H 0.3297 -0.1070 1.4362 0.102 Uiso 1 1 calc R . .
C10 C 0.3217(2) -0.15666(17) 1.2410(3) 0.0915(9) Uani 1 1 d . . .
H10 H 0.3077 -0.2068 1.2699 0.110 Uiso 1 1 calc R . .
C11 C 0.31052(14) -0.00410(11) 0.8330(2) 0.0452(5) Uani 1 1 d . . .
C12 C 0.34721(15) 0.02885(12) 0.7238(2) 0.0482(5) Uani 1 1 d . . .
H12 H 0.4032 0.0081 0.7014 0.058 Uiso 1 1 calc R . .
C13 C 0.29814(16) 0.09305(12) 0.6499(2) 0.0498(5) Uani 1 1 d . . .
C14 C 0.21676(16) 0.12783(12) 0.6783(2) 0.0539(6) Uani 1 1 d . . .
H14 H 0.1874 0.1723 0.6275 0.065 Uiso 1 1 calc R . .
C15 C 0.18004(15) 0.09400(12) 0.7859(2) 0.0510(5) Uani 1 1 d . . .
C16 C 0.22533(14) 0.02805(12) 0.8611(2) 0.0496(5) Uani 1 1 d . . .
H16 H 0.1986 0.0049 0.9311 0.060 Uiso 1 1 calc R . .
C17 C 0.08885(16) 0.12760(12) 0.9656(2) 0.0558(6) Uani 1 1 d . . .
C18 C 0.00471(19) 0.10358(15) 1.0040(3) 0.0700(7) Uani 1 1 d . . .
H18 H -0.0530 0.0908 0.9325 0.084 Uiso 1 1 calc R . .
C19 C 0.0074(2) 0.09882(19) 1.1489(3) 0.0921(9) Uani 1 1 d . . .
H19 H -0.0483 0.0818 1.1769 0.111 Uiso 1 1 calc R . .
C20 C 0.0925(2) 0.11921(18) 1.2524(3) 0.0864(9) Uani 1 1 d . . .
H20 H 0.0965 0.1156 1.3515 0.104 Uiso 1 1 calc R . .
C21 C 0.1710(2) 0.14499(17) 1.2052(3) 0.0790(8) Uani 1 1 d . . .
H21 H 0.2283 0.1605 1.2753 0.095 Uiso 1 1 calc R . .
C22 C 0.00742(16) 0.13835(13) 0.7030(2) 0.0573(6) Uani 1 1 d . . .
C23 C -0.05198(17) 0.20286(15) 0.7018(3) 0.0737(7) Uani 1 1 d . . .
H23 H -0.0376 0.2393 0.7778 0.088 Uiso 1 1 calc R . .
C24 C -0.13397(19) 0.21186(19) 0.5836(4) 0.0911(10) Uani 1 1 d . . .
H24 H -0.1757 0.2553 0.5776 0.109 Uiso 1 1 calc R . .
C25 C -0.1534(2) 0.1555(2) 0.4741(3) 0.0971(11) Uani 1 1 d . . .
H25 H -0.2085 0.1600 0.3937 0.116 Uiso 1 1 calc R . .
C26 C -0.0901(2) 0.0934(2) 0.4870(3) 0.0897(9) Uani 1 1 d . . .
H26 H -0.1033 0.0556 0.4134 0.108 Uiso 1 1 calc R . .
F1 F 0.33582(10) 0.12540(7) 0.54434(14) 0.0675(4) Uani 1 1 d . . .
N1 N 0.40725(14) -0.13607(11) 0.7363(2) 0.0628(5) Uani 1 1 d . . .
N2 N 0.35900(12) -0.06781(9) 0.92091(18) 0.0515(5) Uani 1 1 d . . .
N3 N 0.32716(16) -0.14764(11) 1.1035(2) 0.0718(6) Uani 1 1 d . . .
N4 N 0.17137(15) 0.14947(13) 1.0645(2) 0.0723(6) Uani 1 1 d . . .
N5 N 0.09427(13) 0.12677(11) 0.8197(2) 0.0616(5) Uani 1 1 d . . .
N6 N -0.01017(15) 0.08383(14) 0.5992(2) 0.0753(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
C1 0.0475(12) 0.0426(10) 0.0490(13) -0.0020(9) 0.0116(9) 0.0013(8)
C2 0.0502(12) 0.0523(11) 0.0404(12) 0.0003(9) 0.0085(9) -0.0002(9)
C3 0.0502(12) 0.0567(13) 0.0611(15) 0.0067(11) 0.0098(10) 0.0078(10)
C4 0.0711(15) 0.0592(13) 0.0652(16) 0.0004(11) 0.0233(12) 0.0196(11)
C5 0.0884(18) 0.0724(15) 0.0464(14) -0.0120(11) 0.0108(13) 0.0233(13)
C6 0.0457(11) 0.0525(12) 0.0495(13) 0.0038(9) 0.0153(9) 0.0049(9)
C7 0.0687(15) 0.0571(13) 0.0493(14) 0.0022(10) 0.0157(11) -0.0012(10)
C8 0.0812(17) 0.0800(17) 0.0546(15) -0.0029(13) 0.0205(13) 0.0113(13)
C9 0.105(2) 0.097(2) 0.0650(18) 0.0199(16) 0.0445(16) 0.0195(17)
C10 0.129(3) 0.0731(18) 0.095(2) 0.0184(16) 0.070(2) -0.0003(16)
C11 0.0441(11) 0.0486(11) 0.0402(12) -0.0041(9) 0.0067(9) 0.0020(8)
C12 0.0487(12) 0.0523(11) 0.0431(12) -0.0064(9) 0.0115(9) 0.0031(9)
C13 0.0587(13) 0.0530(12) 0.0374(12) -0.0034(9) 0.0124(10) -0.0036(10)
C14 0.0569(13) 0.0535(12) 0.0467(13) -0.0012(9) 0.0059(10) 0.0099(10)
C15 0.0461(11) 0.0607(12) 0.0428(12) -0.0070(10) 0.0057(9) 0.0078(9)
C16 0.0478(11) 0.0560(12) 0.0451(12) 0.0000(9) 0.0122(9) 0.0030(9)
C17 0.0562(14) 0.0578(12) 0.0509(14) -0.0068(10) 0.0102(11) 0.0117(10)
C18 0.0683(16) 0.0791(16) 0.0620(17) -0.0125(12) 0.0163(13) -0.0095(12)
C19 0.098(2) 0.114(2) 0.074(2) -0.0124(16) 0.0381(18) -0.0234(18)
C20 0.100(2) 0.104(2) 0.0575(17) -0.0063(14) 0.0260(17) 0.0004(17)
C21 0.0764(18) 0.103(2) 0.0513(16) -0.0121(14) 0.0049(14) 0.0071(15)
C22 0.0458(12) 0.0714(14) 0.0525(14) 0.0034(11) 0.0094(10) 0.0072(10)
C23 0.0566(14) 0.0692(15) 0.0879(19) 0.0058(13) 0.0063(13) 0.0140(12)
C24 0.0544(16) 0.098(2) 0.117(3) 0.037(2) 0.0157(17) 0.0201(15)
C25 0.0546(17) 0.155(3) 0.072(2) 0.029(2) -0.0002(14) -0.0094(19)
C26 0.0610(17) 0.141(3) 0.0612(18) -0.0084(17) 0.0065(14) -0.0091(18)
F1 0.0845(10) 0.0666(8) 0.0560(8) 0.0063(6) 0.0267(7) 0.0013(6)
N1 0.0679(12) 0.0637(11) 0.0504(12) -0.0112(9) 0.0043(9) 0.0200(9)
N2 0.0560(10) 0.0547(10) 0.0436(10) 0.0024(8) 0.0133(8) 0.0128(8)
N3 0.0924(15) 0.0572(12) 0.0777(15) 0.0028(10) 0.0436(12) -0.0070(10)
N4 0.0593(13) 0.0999(16) 0.0530(13) -0.0069(11) 0.0068(10) 0.0045(10)
N5 0.0503(11) 0.0824(13) 0.0491(12) -0.0043(9) 0.0082(9) 0.0212(9)
N6 0.0650(13) 0.1008(16) 0.0561(13) -0.0112(11) 0.0088(11) 0.0034(11)

_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
C1 N1 1.329(3) . ?
C1 C2 1.389(3) . ?
C1 N2 1.415(2) . ?
C2 C3 1.372(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.347(3) . ?
C5 H5 0.9300 . ?
C6 N3 1.329(3) . ?
C6 C7 1.375(3) . ?
C6 N2 1.426(3) . ?
C7 C8 1.369(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.336(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 C16 1.394(3) . ?
C11 N2 1.421(2) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 F1 1.363(2) . ?
C13 C14 1.367(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 N5 1.429(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.329(3) . ?
C17 C18 1.378(3) . ?
C17 N5 1.406(3) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(4) . ?
C20 H20 0.9300 . ?
C21 N4 1.339(3) . ?
C21 H21 0.9300 . ?
C22 N6 1.325(3) . ?
C22 C23 1.370(3) . ?
C22 N5 1.420(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(4) . ?
C25 H25 0.9300 . ?
C26 N6 1.331(3) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.97(19) . . ?
N1 C1 N2 117.19(17) . . ?
C2 C1 N2 119.83(19) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.23(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.0(2) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N3 C6 C7 123.2(2) . . ?
N3 C6 N2 115.70(19) . . ?
C7 C6 N2 121.13(19) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 117.6(3) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
N3 C10 C9 124.7(2) . . ?
N3 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C12 C11 C16 119.07(18) . . ?
C12 C11 N2 122.16(18) . . ?
C16 C11 N2 118.74(19) . . ?
C13 C12 C11 117.90(19) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
F1 C13 C14 118.22(18) . . ?
F1 C13 C12 117.22(19) . . ?
C14 C13 C12 124.5(2) . . ?
C13 C14 C15 117.12(19) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C14 C15 C16 120.56(19) . . ?
C14 C15 N5 120.02(18) . . ?
C16 C15 N5 119.4(2) . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N4 C17 C18 122.1(2) . . ?
N4 C17 N5 115.8(2) . . ?
C18 C17 N5 122.0(2) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
N4 C21 C20 124.2(3) . . ?
N4 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N6 C22 C23 124.0(2) . . ?
N6 C22 N5 115.73(19) . . ?
C23 C22 N5 120.3(2) . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N6 C26 C25 123.5(3) . . ?
N6 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C1 N1 C5 116.68(18) . . ?
C1 N2 C11 122.72(17) . . ?
C1 N2 C6 117.67(16) . . ?
C11 N2 C6 119.16(16) . . ?
C6 N3 C10 116.4(2) . . ?
C17 N4 C21 117.2(2) . . ?
C17 N5 C22 120.60(18) . . ?
C17 N5 C15 119.47(16) . . ?
C22 N5 C15 117.89(18) . . ?
C22 N6 C26 117.4(2) . . ?

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
N1 C1 C2 C3 1.0(3) . . . . ?
N2 C1 C2 C3 -177.66(18) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
N3 C6 C7 C8 -0.3(3) . . . . ?
N2 C6 C7 C8 -178.56(19) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 N3 -0.8(5) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
N2 C11 C12 C13 -176.53(17) . . . . ?
C11 C12 C13 F1 179.15(16) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
F1 C13 C14 C15 -179.92(17) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C13 C14 C15 N5 -179.16(18) . . . . ?
C14 C15 C16 C11 2.0(3) . . . . ?
N5 C15 C16 C11 -178.42(18) . . . . ?
C12 C11 C16 C15 -2.8(3) . . . . ?
N2 C11 C16 C15 174.98(17) . . . . ?
N4 C17 C18 C19 -2.8(4) . . . . ?
N5 C17 C18 C19 174.0(2) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 N4 -2.0(4) . . . . ?
N6 C22 C23 C24 -1.2(4) . . . . ?
N5 C22 C23 C24 178.5(2) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 N6 -0.1(5) . . . . ?
C2 C1 N1 C5 -1.5(3) . . . . ?
N2 C1 N1 C5 177.2(2) . . . . ?
C4 C5 N1 C1 0.9(4) . . . . ?
N1 C1 N2 C11 -35.8(3) . . . . ?
C2 C1 N2 C11 142.93(19) . . . . ?
N1 C1 N2 C6 152.01(19) . . . . ?
C2 C1 N2 C6 -29.3(3) . . . . ?
C12 C11 N2 C1 -20.9(3) . . . . ?
C16 C11 N2 C1 161.42(18) . . . . ?
C12 C11 N2 C6 151.16(18) . . . . ?
C16 C11 N2 C6 -26.5(3) . . . . ?
N3 C6 N2 C1 -54.7(2) . . . . ?
C7 C6 N2 C1 123.7(2) . . . . ?
N3 C6 N2 C11 132.8(2) . . . . ?
C7 C6 N2 C11 -48.8(3) . . . . ?
C7 C6 N3 C10 -0.9(3) . . . . ?
N2 C6 N3 C10 177.5(2) . . . . ?
C9 C10 N3 C6 1.4(4) . . . . ?
C18 C17 N4 C21 2.0(3) . . . . ?
N5 C17 N4 C21 -174.9(2) . . . . ?
C20 C21 N4 C17 0.5(4) . . . . ?
N4 C17 N5 C22 -152.6(2) . . . . ?
C18 C17 N5 C22 30.4(3) . . . . ?
N4 C17 N5 C15 43.9(3) . . . . ?
C18 C17 N5 C15 -133.1(2) . . . . ?
N6 C22 N5 C17 -127.3(2) . . . . ?
C23 C22 N5 C17 53.0(3) . . . . ?
N6 C22 N5 C15 36.4(3) . . . . ?
C23 C22 N5 C15 -143.3(2) . . . . ?
C14 C15 N5 C17 -143.2(2) . . . . ?
C16 C15 N5 C17 37.1(3) . . . . ?
C14 C15 N5 C22 52.9(3) . . . . ?
C16 C15 N5 C22 -126.8(2) . . . . ?
C23 C22 N6 C26 0.7(4) . . . . ?
N5 C22 N6 C26 -179.0(2) . . . . ?
C25 C26 N6 C22 0.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 712885'