# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guo-Yu Yang'
_publ_contact_author_email       YGY@FJIRSM.AC.CN

_publ_section_title              
;
A novel layered aluminoborate [Zn(dien)2][{Al(OH)}{B5O9(OH)}]
templated by transition metal complexes
;
loop_
_publ_author_name
'Guo-Yu Yang'
'Guang-Zhen Liu'
'Shou-Tian Zheng'
'Jian Zhou'

# Attachment 'cif.CIF'

data_f
_database_code_depnum_ccdc_archive 'CCDC 730172'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Al B5 F H O10, C8 H26 N6 Zn'
_chemical_formula_sum            'C8 H27 Al B5 F N6 O10 Zn'
_chemical_formula_weight         532.76

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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   Pc
_symmetry_space_group_name_Hall  'P -2yc'

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

_cell_length_a                   9.4750(19)
_cell_length_b                   10.600(2)
_cell_length_c                   13.314(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.625(19)
_cell_angle_gamma                90.00
_cell_volume                     1030.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_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  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4130
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4130
_reflns_number_gt                2838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. In order to prevent C, N, O,
and B atoms going non-positive-definite or oblate anisotropic
displacement ellipsoids, these atoms were refined by a soft restraint
with a large esd (ISOR).
;

_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^)+(0.0900P)^2^+4.5000P] 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(3)
_refine_ls_number_reflns         4130
_refine_ls_number_parameters     290
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.5194(3) 0.8233(2) -0.1259(2) 0.0149(5) Uani 1 1 d . . .
B1 B 0.0841(13) 0.5677(9) 0.1394(10) 0.0149(19) Uani 1 1 d U . .
B2 B -0.1373(14) 0.7378(10) 0.0307(10) 0.019(2) Uani 1 1 d U . .
B3 B 0.1701(19) 0.7675(8) 0.0959(13) 0.0139(18) Uani 1 1 d U . .
B4 B 0.3318(13) 0.8498(10) 0.0170(10) 0.020(2) Uani 1 1 d U . .
B5 B 0.3786(13) 0.9546(10) 0.2004(10) 0.018(2) Uani 1 1 d U . .
O1 O -0.6058(9) 0.6998(6) -0.2299(7) 0.0272(16) Uani 1 1 d U . .
H1E H -0.7183 0.7112 -0.2909 0.041 Uiso 1 1 calc R . .
O2 O -0.2934(10) 0.7850(6) -0.0099(7) 0.0280(16) Uani 1 1 d U . .
O3 O -0.0177(9) 0.8004(6) 0.0243(7) 0.0230(14) Uani 1 1 d U . .
O4 O 0.2157(8) 0.6386(6) 0.1547(6) 0.0192(13) Uani 1 1 d U . .
O5 O -0.0838(8) 0.6163(6) 0.0879(6) 0.0185(13) Uani 1 1 d U . .
F1 F 0.1120(8) 0.4441(6) 0.1729(7) 0.0380(15) Uani 1 1 d . . .
O7 O 0.2142(10) 0.7683(6) 0.0062(7) 0.0225(14) Uani 1 1 d U . .
O8 O 0.4014(9) 0.9482(6) 0.1063(7) 0.0241(15) Uani 1 1 d U . .
O9 O 0.2892(8) 0.8588(6) 0.2049(6) 0.0222(14) Uani 1 1 d U . .
O10 O 0.4616(10) 1.0467(7) 0.2900(8) 0.0320(17) Uani 1 1 d U . .
O11 O 0.3791(10) 0.8433(8) -0.0584(7) 0.0334(17) Uani 1 1 d U . .
Zn1 Zn 0.67733(10) 0.76481(8) 0.60847(9) 0.0153(2) Uani 1 1 d . . .
N1 N 0.9048(9) 0.6420(7) 0.7541(7) 0.0156(15) Uani 1 1 d U . .
H1A H 0.9642 0.6138 0.7244 0.019 Uiso 1 1 calc R . .
H1B H 0.9874 0.6861 0.8302 0.019 Uiso 1 1 calc R . .
N2 N 0.5283(10) 0.6150(7) 0.6225(7) 0.0174(15) Uani 1 1 d U . .
H2C H 0.5192 0.6366 0.6859 0.021 Uiso 1 1 calc R . .
N3 N 0.4019(10) 0.8282(7) 0.4652(8) 0.0179(16) Uani 1 1 d U . .
H3B H 0.3913 0.9090 0.4848 0.022 Uiso 1 1 calc R . .
H3A H 0.3731 0.8297 0.3848 0.022 Uiso 1 1 calc R . .
N4 N 0.7570(9) 0.9015(7) 0.7564(7) 0.0129(14) Uani 1 1 d U . .
H4A H 0.6556 0.9286 0.7452 0.016 Uiso 1 1 calc R . .
H4B H 0.8373 0.8655 0.8377 0.016 Uiso 1 1 calc R . .
N5 N 0.8147(10) 0.8967(7) 0.5744(7) 0.0136(14) Uani 1 1 d U . .
H5C H 0.7295 0.9534 0.5101 0.016 Uiso 1 1 calc R . .
N6 N 0.6749(11) 0.6645(8) 0.4507(8) 0.0256(18) Uani 1 1 d U . .
H6A H 0.7383 0.5897 0.4829 0.031 Uiso 1 1 calc R . .
H6B H 0.5564 0.6474 0.3778 0.031 Uiso 1 1 calc R . .
C1 C 0.8315(12) 0.5318(8) 0.7791(9) 0.0204(19) Uani 1 1 d U . .
H1C H 0.8361 0.5514 0.8539 0.025 Uiso 1 1 calc R . .
H1D H 0.9100 0.4572 0.8026 0.025 Uiso 1 1 calc R . .
C2 C 0.6375(12) 0.5011(9) 0.6619(10) 0.023(2) Uani 1 1 d U . .
H2A H 0.6334 0.4706 0.5898 0.027 Uiso 1 1 calc R . .
H2B H 0.5883 0.4340 0.6838 0.027 Uiso 1 1 calc R . .
C3 C 0.3428(12) 0.6112(9) 0.4931(9) 0.0215(19) Uani 1 1 d U . .
H3C H 0.2607 0.5568 0.4963 0.026 Uiso 1 1 calc R . .
H3D H 0.3487 0.5769 0.4267 0.026 Uiso 1 1 calc R . .
C4 C 0.2723(12) 0.7449(9) 0.4597(9) 0.023(2) Uani 1 1 d U . .
H4C H 0.1516 0.7474 0.3710 0.027 Uiso 1 1 calc R . .
H4D H 0.2559 0.7752 0.5220 0.027 Uiso 1 1 calc R . .
C5 C 0.8452(13) 1.0091(9) 0.7458(9) 0.0219(19) Uani 1 1 d U . .
H5A H 0.9330 1.0499 0.8321 0.026 Uiso 1 1 calc R . .
H5B H 0.7512 1.0722 0.6844 0.026 Uiso 1 1 calc R . .
C6 C 0.9451(13) 0.9649(9) 0.6977(9) 0.022(2) Uani 1 1 d U . .
H6C H 0.9958 1.0383 0.6840 0.027 Uiso 1 1 calc R . .
H6D H 1.0479 0.9088 0.7633 0.027 Uiso 1 1 calc R . .
C7 C 0.9040(12) 0.8317(8) 0.5322(9) 0.0172(18) Uani 1 1 d U . .
H7A H 1.0059 0.7789 0.6039 0.021 Uiso 1 1 calc R . .
H7B H 0.9546 0.8936 0.5069 0.021 Uiso 1 1 calc R . .
C8 C 0.7624(12) 0.7500(8) 0.4170(9) 0.0192(18) Uani 1 1 d U . .
H8A H 0.6680 0.8041 0.3426 0.023 Uiso 1 1 calc R . .
H8B H 0.8215 0.6996 0.3902 0.023 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0123(11) 0.0190(13) 0.0131(13) 0.0002(10) 0.0080(11) -0.0020(10)
B1 0.017(3) 0.017(4) 0.018(4) -0.001(3) 0.014(3) -0.005(3)
B2 0.022(4) 0.019(4) 0.020(4) -0.003(3) 0.014(3) 0.001(3)
B3 0.018(3) 0.010(3) 0.018(4) -0.001(3) 0.013(3) -0.005(3)
B4 0.017(4) 0.025(4) 0.019(4) 0.008(3) 0.012(3) 0.012(3)
B5 0.015(3) 0.019(4) 0.019(4) -0.001(3) 0.010(3) -0.001(3)
O1 0.026(3) 0.032(3) 0.026(3) -0.017(2) 0.018(3) -0.018(2)
O2 0.028(3) 0.031(3) 0.028(3) 0.004(3) 0.019(3) 0.009(3)
O3 0.027(3) 0.022(3) 0.021(3) 0.005(2) 0.016(2) 0.004(2)
O4 0.015(3) 0.020(3) 0.023(3) 0.006(2) 0.012(2) -0.001(2)
O5 0.020(3) 0.020(3) 0.023(3) 0.002(2) 0.017(2) -0.001(2)
F1 0.033(3) 0.036(4) 0.045(4) 0.005(3) 0.025(3) -0.004(3)
O7 0.028(3) 0.020(3) 0.021(3) -0.002(2) 0.016(2) -0.004(2)
O8 0.022(3) 0.028(3) 0.023(3) 0.005(2) 0.015(2) -0.006(2)
O9 0.020(3) 0.031(3) 0.020(3) -0.006(2) 0.015(2) -0.009(2)
O10 0.027(3) 0.029(3) 0.040(3) -0.010(3) 0.021(3) -0.004(3)
O11 0.028(3) 0.051(4) 0.028(3) 0.000(3) 0.021(3) 0.008(3)
Zn1 0.0139(4) 0.0188(5) 0.0143(4) 0.0010(5) 0.0094(3) 0.0023(5)
N1 0.013(3) 0.016(3) 0.018(3) -0.004(2) 0.010(2) 0.000(2)
N2 0.015(3) 0.017(3) 0.016(3) 0.001(3) 0.007(3) 0.002(2)
N3 0.017(3) 0.021(3) 0.016(3) -0.001(3) 0.011(3) 0.003(2)
N4 0.009(3) 0.017(3) 0.014(3) 0.002(2) 0.008(2) 0.001(2)
N5 0.017(3) 0.015(3) 0.012(3) 0.006(2) 0.011(2) 0.006(2)
N6 0.027(3) 0.030(4) 0.024(3) 0.002(3) 0.018(3) 0.007(3)
C1 0.018(3) 0.020(4) 0.017(4) 0.009(3) 0.009(3) 0.008(3)
C2 0.022(4) 0.022(4) 0.027(4) 0.000(3) 0.016(3) 0.002(3)
C3 0.017(3) 0.022(4) 0.022(4) 0.000(3) 0.011(3) -0.004(3)
C4 0.018(3) 0.030(4) 0.022(4) 0.009(3) 0.014(3) 0.003(3)
C5 0.026(4) 0.022(4) 0.024(4) -0.001(3) 0.019(3) 0.003(3)
C6 0.023(4) 0.021(4) 0.026(4) 0.001(3) 0.017(3) -0.002(3)
C7 0.022(3) 0.017(3) 0.019(3) 0.007(3) 0.016(3) 0.007(3)
C8 0.021(3) 0.025(4) 0.016(3) -0.001(3) 0.014(3) 0.004(3)

_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
Al1 O1 1.690(7) . ?
Al1 O11 1.697(7) 1_455 ?
Al1 O2 1.708(7) . ?
Al1 O10 1.711(8) 2_474 ?
B1 F1 1.354(12) . ?
B1 O4 1.356(11) . ?
B1 O5 1.369(11) . ?
B2 O2 1.308(12) . ?
B2 O3 1.362(13) . ?
B2 O5 1.416(12) . ?
B3 O3 1.426(15) . ?
B3 O9 1.493(13) . ?
B3 O4 1.495(11) . ?
B3 O7 1.495(15) . ?
B4 O11 1.337(12) . ?
B4 O7 1.344(13) . ?
B4 O8 1.392(13) . ?
B5 O10 1.341(12) . ?
B5 O9 1.349(12) . ?
B5 O8 1.402(13) . ?
O1 H1E 0.8400 . ?
O10 Al1 1.711(8) 2_675 ?
O11 Al1 1.697(7) 1_655 ?
Zn1 N3 2.133(7) . ?
Zn1 N5 2.146(7) . ?
Zn1 N4 2.157(7) . ?
Zn1 N1 2.184(7) . ?
Zn1 N2 2.211(7) . ?
Zn1 N6 2.341(8) . ?
N1 C1 1.501(11) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C2 1.452(11) . ?
N2 C3 1.482(12) . ?
N2 H2C 0.9300 . ?
N3 C4 1.476(11) . ?
N3 H3B 0.9200 . ?
N3 H3A 0.9200 . ?
N4 C5 1.473(11) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C7 1.454(11) . ?
N5 C6 1.469(12) . ?
N5 H5C 0.9300 . ?
N6 C8 1.478(12) . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
C1 C2 1.504(12) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(13) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C6 1.516(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.509(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
O1 Al1 O11 112.9(4) . 1_455 ?
O1 Al1 O2 103.3(4) . . ?
O11 Al1 O2 111.0(4) 1_455 . ?
O1 Al1 O10 107.1(4) . 2_474 ?
O11 Al1 O10 112.8(4) 1_455 2_474 ?
O2 Al1 O10 109.3(4) . 2_474 ?
F1 B1 O4 121.3(8) . . ?
F1 B1 O5 116.7(7) . . ?
O4 B1 O5 122.0(8) . . ?
O2 B2 O3 123.7(9) . . ?
O2 B2 O5 119.5(9) . . ?
O3 B2 O5 116.8(8) . . ?
O3 B3 O9 109.8(8) . . ?
O3 B3 O4 113.2(8) . . ?
O9 B3 O4 107.2(9) . . ?
O3 B3 O7 109.3(9) . . ?
O9 B3 O7 110.5(8) . . ?
O4 B3 O7 106.8(8) . . ?
O11 B4 O7 122.6(9) . . ?
O11 B4 O8 118.5(9) . . ?
O7 B4 O8 118.9(9) . . ?
O10 B5 O9 122.5(9) . . ?
O10 B5 O8 119.5(8) . . ?
O9 B5 O8 117.6(8) . . ?
Al1 O1 H1E 109.5 . . ?
B2 O2 Al1 154.1(7) . . ?
B2 O3 B3 124.9(8) . . ?
B1 O4 B3 119.8(8) . . ?
B1 O5 B2 121.0(7) . . ?
B4 O7 B3 123.6(8) . . ?
B4 O8 B5 122.7(7) . . ?
B5 O9 B3 123.5(8) . . ?
B5 O10 Al1 157.8(7) . 2_675 ?
B4 O11 Al1 168.2(7) . 1_655 ?
N3 Zn1 N5 99.6(3) . . ?
N3 Zn1 N4 97.0(3) . . ?
N5 Zn1 N4 81.3(3) . . ?
N3 Zn1 N1 159.0(3) . . ?
N5 Zn1 N1 100.8(3) . . ?
N4 Zn1 N1 91.0(3) . . ?
N3 Zn1 N2 79.6(3) . . ?
N5 Zn1 N2 172.7(3) . . ?
N4 Zn1 N2 106.0(3) . . ?
N1 Zn1 N2 79.5(3) . . ?
N3 Zn1 N6 92.0(3) . . ?
N5 Zn1 N6 76.5(3) . . ?
N4 Zn1 N6 157.2(3) . . ?
N1 Zn1 N6 88.0(3) . . ?
N2 Zn1 N6 96.2(3) . . ?
C1 N1 Zn1 109.1(5) . . ?
C1 N1 H1A 109.9 . . ?
Zn1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Zn1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C2 N2 C3 116.1(7) . . ?
C2 N2 Zn1 106.4(5) . . ?
C3 N2 Zn1 105.6(5) . . ?
C2 N2 H2C 109.5 . . ?
C3 N2 H2C 109.5 . . ?
Zn1 N2 H2C 109.5 . . ?
C4 N3 Zn1 111.1(5) . . ?
C4 N3 H3B 109.4 . . ?
Zn1 N3 H3B 109.4 . . ?
C4 N3 H3A 109.4 . . ?
Zn1 N3 H3A 109.4 . . ?
H3B N3 H3A 108.0 . . ?
C5 N4 Zn1 108.8(5) . . ?
C5 N4 H4A 109.9 . . ?
Zn1 N4 H4A 109.9 . . ?
C5 N4 H4B 109.9 . . ?
Zn1 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C7 N5 C6 112.5(7) . . ?
C7 N5 Zn1 110.7(5) . . ?
C6 N5 Zn1 106.0(5) . . ?
C7 N5 H5C 109.2 . . ?
C6 N5 H5C 109.2 . . ?
Zn1 N5 H5C 109.2 . . ?
C8 N6 Zn1 107.9(6) . . ?
C8 N6 H6A 110.1 . . ?
Zn1 N6 H6A 110.1 . . ?
C8 N6 H6B 110.1 . . ?
Zn1 N6 H6B 110.1 . . ?
H6A N6 H6B 108.4 . . ?
N1 C1 C2 111.7(7) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
N2 C2 C1 108.2(7) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 106.9(7) . . ?
N2 C3 H3C 110.3 . . ?
C4 C3 H3C 110.3 . . ?
N2 C3 H3D 110.3 . . ?
C4 C3 H3D 110.3 . . ?
H3C C3 H3D 108.6 . . ?
N3 C4 C3 110.5(7) . . ?
N3 C4 H4C 109.6 . . ?
C3 C4 H4C 109.6 . . ?
N3 C4 H4D 109.6 . . ?
C3 C4 H4D 109.6 . . ?
H4C C4 H4D 108.1 . . ?
N4 C5 C6 110.3(7) . . ?
N4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N5 C6 C5 108.5(7) . . ?
N5 C6 H6C 110.0 . . ?
C5 C6 H6C 110.0 . . ?
N5 C6 H6D 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
N5 C7 C8 107.8(7) . . ?
N5 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
N5 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N6 C8 C7 110.5(7) . . ?
N6 C8 H8A 109.5 . . ?
C7 C8 H8A 109.6 . . ?
N6 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?

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
O3 B2 O2 Al1 80.8(19) . . . . ?
O5 B2 O2 Al1 -100.9(17) . . . . ?
O1 Al1 O2 B2 37.8(17) . . . . ?
O11 Al1 O2 B2 159.0(16) 1_455 . . . ?
O10 Al1 O2 B2 -75.9(17) 2_474 . . . ?
O2 B2 O3 B3 163.0(10) . . . . ?
O5 B2 O3 B3 -15.3(14) . . . . ?
O9 B3 O3 B2 -105.3(9) . . . . ?
O4 B3 O3 B2 14.4(14) . . . . ?
O7 B3 O3 B2 133.3(8) . . . . ?
F1 B1 O4 B3 169.3(9) . . . . ?
O5 B1 O4 B3 -9.8(14) . . . . ?
O3 B3 O4 B1 -1.5(13) . . . . ?
O9 B3 O4 B1 119.7(9) . . . . ?
O7 B3 O4 B1 -121.8(9) . . . . ?
F1 B1 O5 B2 -169.8(8) . . . . ?
O4 B1 O5 B2 9.4(13) . . . . ?
O2 B2 O5 B1 -175.5(9) . . . . ?
O3 B2 O5 B1 2.9(13) . . . . ?
O11 B4 O7 B3 175.2(9) . . . . ?
O8 B4 O7 B3 -7.6(13) . . . . ?
O3 B3 O7 B4 114.6(9) . . . . ?
O9 B3 O7 B4 -6.3(12) . . . . ?
O4 B3 O7 B4 -122.6(9) . . . . ?
O11 B4 O8 B5 -171.9(8) . . . . ?
O7 B4 O8 B5 10.8(13) . . . . ?
O10 B5 O8 B4 174.7(8) . . . . ?
O9 B5 O8 B4 1.7(13) . . . . ?
O10 B5 O9 B3 169.5(9) . . . . ?
O8 B5 O9 B3 -17.7(13) . . . . ?
O3 B3 O9 B5 -101.1(11) . . . . ?
O4 B3 O9 B5 135.5(9) . . . . ?
O7 B3 O9 B5 19.5(13) . . . . ?
O9 B5 O10 Al1 -69(2) . . . 2_675 ?
O8 B5 O10 Al1 118.2(18) . . . 2_675 ?
O7 B4 O11 Al1 -106(4) . . . 1_655 ?
O8 B4 O11 Al1 77(4) . . . 1_655 ?
N3 Zn1 N1 C1 -6.8(11) . . . . ?
N5 Zn1 N1 C1 -172.9(5) . . . . ?
N4 Zn1 N1 C1 105.7(6) . . . . ?
N2 Zn1 N1 C1 -0.4(5) . . . . ?
N6 Zn1 N1 C1 -97.1(6) . . . . ?
N3 Zn1 N2 C2 150.2(6) . . . . ?
N4 Zn1 N2 C2 -115.5(6) . . . . ?
N1 Zn1 N2 C2 -27.5(6) . . . . ?
N6 Zn1 N2 C2 59.3(6) . . . . ?
N3 Zn1 N2 C3 26.2(5) . . . . ?
N4 Zn1 N2 C3 120.5(5) . . . . ?
N1 Zn1 N2 C3 -151.4(6) . . . . ?
N6 Zn1 N2 C3 -64.6(6) . . . . ?
N5 Zn1 N3 C4 175.3(6) . . . . ?
N4 Zn1 N3 C4 -102.4(6) . . . . ?
N1 Zn1 N3 C4 9.1(12) . . . . ?
N2 Zn1 N3 C4 2.7(6) . . . . ?
N6 Zn1 N3 C4 98.6(6) . . . . ?
N3 Zn1 N4 C5 -94.7(6) . . . . ?
N5 Zn1 N4 C5 4.0(5) . . . . ?
N1 Zn1 N4 C5 104.8(5) . . . . ?
N2 Zn1 N4 C5 -175.8(5) . . . . ?
N6 Zn1 N4 C5 17.6(10) . . . . ?
N3 Zn1 N5 C7 -117.5(6) . . . . ?
N4 Zn1 N5 C7 146.8(6) . . . . ?
N1 Zn1 N5 C7 57.5(6) . . . . ?
N6 Zn1 N5 C7 -27.8(6) . . . . ?
N3 Zn1 N5 C6 120.1(6) . . . . ?
N4 Zn1 N5 C6 24.5(5) . . . . ?
N1 Zn1 N5 C6 -64.9(6) . . . . ?
N6 Zn1 N5 C6 -150.2(6) . . . . ?
N3 Zn1 N6 C8 97.7(6) . . . . ?
N5 Zn1 N6 C8 -1.7(6) . . . . ?
N4 Zn1 N6 C8 -15.4(11) . . . . ?
N1 Zn1 N6 C8 -103.3(6) . . . . ?
N2 Zn1 N6 C8 177.5(6) . . . . ?
Zn1 N1 C1 C2 28.1(8) . . . . ?
C3 N2 C2 C1 167.7(8) . . . . ?
Zn1 N2 C2 C1 50.5(8) . . . . ?
N1 C1 C2 N2 -54.0(10) . . . . ?
C2 N2 C3 C4 -167.6(7) . . . . ?
Zn1 N2 C3 C4 -50.0(8) . . . . ?
Zn1 N3 C4 C3 -31.5(9) . . . . ?
N2 C3 C4 N3 55.5(10) . . . . ?
Zn1 N4 C5 C6 -31.7(8) . . . . ?
C7 N5 C6 C5 -169.9(7) . . . . ?
Zn1 N5 C6 C5 -48.7(8) . . . . ?
N4 C5 C6 N5 55.1(10) . . . . ?
C6 N5 C7 C8 171.7(7) . . . . ?
Zn1 N5 C7 C8 53.2(7) . . . . ?
Zn1 N6 C8 C7 29.7(8) . . . . ?
N5 C7 C8 N6 -55.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1E F1 0.84 2.13 2.596(9) 115 2_464
N1 H1A F1 0.92 2.01 2.926(9) 176 2_665
N1 H1B O7 0.92 2.11 3.017(10) 169 1_656
N2 H2C O1 0.93 2.19 3.077(10) 159 1_656
N3 H3B O8 0.92 2.17 3.026(9) 154 2_575
N3 H3A O9 0.92 2.01 2.921(10) 171 .
N4 H4A O10 0.92 2.28 3.152(9) 158 2_575
N4 H4A O8 0.92 2.29 3.049(9) 140 2_575
N4 H4B O3 0.92 2.04 2.952(9) 169 1_656

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.228
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.168