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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'P. Wright'
_publ_contact_author_address     
;
School of Chemistry
St Andrews University
The Purdie Building
St Andrews
Fife
KY16 9ST
UNITED KINGDOM
;

_publ_contact_author_email       PAW2@ST-AND.AC.UK

_publ_section_title              
;
Co-templating and modelling in the designed synthesis
of zeolitic solids
;
loop_
_publ_author_name
'P. Wright'
'Nicolas Bats'
'M. Castro'
'P. Cox'
'A. Fecant'
'R. Garcia'
;
C.Mellot-Draznieks
;
'A. Slawin'
'Stewart J. Warrender'

data_MgAPO_STA-14
_database_code_depnum_ccdc_archive 'CCDC 642713'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C18 H38 N2 O6).(C8 H20 N)6.(Al38 Mg10 O192 P48).(H4 N)2.(H2 O)40'
_chemical_formula_sum            'C66 H246 Al38 Mg10 N10 O238 P48'
_chemical_formula_weight         7743.63

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'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3n

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

_cell_length_a                   18.9056(17)
_cell_length_b                   18.9056(17)
_cell_length_c                   18.9056(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6757.3(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6628
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      26.84

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3950
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
All metal sites were refined as pure Al sites, ignoring the Mg contribution.
The framework was refined anisotropically.
The krytofix template could not be located.
The tetraethyl ammonium cation was disordered and refined isotropically.
The ammpnium site was refined isotropically.
Some water oxygen atoms were located and refined isotropically.
None of the hydrogen atoms were included in the refinement.
;
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\o scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55683
_diffrn_reflns_av_R_equivalents  0.1899
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.33
_reflns_number_total             1034
_reflns_number_gt                958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+190.4860P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   noref
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1034
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1320
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2986
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.012

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.07081(16) 0.55166(13) 0.66723(14) 0.0134(8) Uani 1 1 d . . .
Al1 Al -0.04564(15) 0.43172(16) 0.66597(16) 0.0118(9) Uani 1 1 d . . .
O1 O -0.0003(4) 0.5143(4) 0.6602(4) 0.0191(18) Uani 1 1 d . . .
O2 O 0.0644(4) 0.6211(4) 0.6295(4) 0.0232(19) Uani 1 1 d . . .
O3 O 0.0866(5) 0.5665(4) 0.7445(4) 0.028(2) Uani 1 1 d . . .
O4 O 0.1294(4) 0.5079(4) 0.6367(4) 0.0226(18) Uani 1 1 d . . .
N1 N -0.2500 0.2500 0.7500 0.016(5) Uiso 1 8 d S . .
C1 C -0.2059(18) 0.3023(16) 0.7046(18) 0.044(6) Uiso 0.50 1 d P . .
C2 C -0.1525(11) 0.2500 0.6525(11) 0.050(6) Uiso 0.80 2 d SP . .
C3 C -0.2500 0.387(3) 0.7500 0.021(11) Uiso 0.40 4 d SP . .
N2 N -0.2500 0.7500 0.7500 0.030(12) Uiso 1 24 d S . .
O12 O -0.130(4) 0.630(4) 0.630(4) 0.13(5) Uiso 0.25 3 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0261(17) 0.0065(13) 0.0076(14) -0.0009(10) 0.0020(11) -0.0070(11)
Al1 0.0128(16) 0.0123(16) 0.0105(16) 0.0002(12) -0.0017(12) 0.0001(12)
O1 0.022(4) 0.018(4) 0.017(4) 0.000(3) 0.004(3) -0.015(3)
O2 0.033(4) 0.011(4) 0.025(5) 0.010(3) 0.002(4) 0.005(3)
O3 0.042(5) 0.027(4) 0.015(4) -0.011(4) 0.009(4) -0.016(4)
O4 0.031(5) 0.011(4) 0.026(4) -0.004(3) 0.008(3) 0.012(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
P1 O2 1.498(8) . ?
P1 O4 1.499(8) . ?
P1 O3 1.517(8) . ?
P1 O1 1.525(7) . ?
Al1 O3 1.772(8) 14_556 ?
Al1 O4 1.781(8) 34_566 ?
Al1 O1 1.783(7) . ?
Al1 O2 1.800(8) 7 ?
O2 Al1 1.800(8) 10 ?
O3 Al1 1.772(8) 14_556 ?
O4 Al1 1.781(8) 31_566 ?
N1 C1 1.55(3) 2_455 ?
N1 C1 1.55(3) 23_556 ?
N1 C1 1.55(3) 24 ?
N1 C1 1.55(3) 21_455 ?
N1 C1 1.55(3) . ?
N1 C1 1.55(3) 22_456 ?
N1 C1 1.55(3) 3_456 ?
N1 C1 1.55(3) 4_556 ?
C1 C1 1.69(4) 21_455 ?
C1 C1 1.69(4) 23_556 ?
C1 C2 1.72(4) . ?
C1 C3 2.00(5) . ?
C1 C1 1.98(6) 24 ?
C2 C1 1.72(4) 24 ?
C3 C1 2.00(5) 21_455 ?
C3 C1 2.00(5) 23_556 ?
C3 C1 2.00(5) 3_456 ?

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
O2 P1 O4 111.1(5) . . ?
O2 P1 O3 108.2(5) . . ?
O4 P1 O3 109.1(5) . . ?
O2 P1 O1 107.1(4) . . ?
O4 P1 O1 111.2(5) . . ?
O3 P1 O1 110.0(4) . . ?
O3 Al1 O4 110.8(4) 14_556 34_566 ?
O3 Al1 O1 109.6(4) 14_556 . ?
O4 Al1 O1 109.8(4) 34_566 . ?
O3 Al1 O2 105.2(4) 14_556 7 ?
O4 Al1 O2 110.3(4) 34_566 7 ?
O1 Al1 O2 111.0(4) . 7 ?
P1 O1 Al1 145.5(5) . . ?
P1 O2 Al1 146.0(5) . 10 ?
P1 O3 Al1 147.2(5) . 14_556 ?
P1 O4 Al1 151.6(6) . 31_566 ?
C1 N1 C1 179(3) 2_455 23_556 ?
C1 N1 C1 66.1(12) 2_455 24 ?
C1 N1 C1 113(3) 23_556 24 ?
C1 N1 C1 79(2) 2_455 21_455 ?
C1 N1 C1 101(2) 23_556 21_455 ?
C1 N1 C1 115(3) 24 21_455 ?
C1 N1 C1 113(3) 2_455 . ?
C1 N1 C1 66.1(12) 23_556 . ?
C1 N1 C1 79(2) 24 . ?
C1 N1 C1 66.1(12) 21_455 . ?
C1 N1 C1 66.1(12) 2_455 22_456 ?
C1 N1 C1 115(3) 23_556 22_456 ?
C1 N1 C1 101(2) 24 22_456 ?
C1 N1 C1 113(3) 21_455 22_456 ?
C1 N1 C1 179(3) . 22_456 ?
C1 N1 C1 115(3) 2_455 3_456 ?
C1 N1 C1 66.1(12) 23_556 3_456 ?
C1 N1 C1 179(3) 24 3_456 ?
C1 N1 C1 66.1(12) 21_455 3_456 ?
C1 N1 C1 101(2) . 3_456 ?
C1 N1 C1 79(2) 22_456 3_456 ?
C1 N1 C1 101(2) 2_455 4_556 ?
C1 N1 C1 79(2) 23_556 4_556 ?
C1 N1 C1 66.1(12) 24 4_556 ?
C1 N1 C1 179(3) 21_455 4_556 ?
C1 N1 C1 115(3) . 4_556 ?
C1 N1 C1 66.1(12) 22_456 4_556 ?
C1 N1 C1 113(3) 3_456 4_556 ?
N1 C1 C1 57.0(6) . 21_455 ?
N1 C1 C1 57.0(6) . 23_556 ?
C1 C1 C1 90.000(6) 21_455 23_556 ?
N1 C1 C2 105.4(18) . . ?
C1 C1 C2 127(2) 21_455 . ?
C1 C1 C2 124(2) 23_556 . ?
N1 C1 C3 92.7(17) . . ?
C1 C1 C3 64.9(8) 21_455 . ?
C1 C1 C3 64.9(8) 23_556 . ?
C2 C1 C3 162(2) . . ?
N1 C1 C1 50.4(12) . 24 ?
C1 C1 C1 90.7(15) 21_455 24 ?
C1 C1 C1 89.3(16) 23_556 24 ?
C2 C1 C1 55.0(10) . 24 ?
C3 C1 C1 143.2(12) . 24 ?
C1 C2 C1 70(2) . 24 ?
C1 C3 C1 50.1(15) 21_455 . ?
C1 C3 C1 74(2) 21_455 23_556 ?
C1 C3 C1 50.1(15) . 23_556 ?
C1 C3 C1 50.1(15) 21_455 3_456 ?
C1 C3 C1 74(2) . 3_456 ?
C1 C3 C1 50.1(15) 23_556 3_456 ?

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
O2 P1 O1 Al1 161.8(8) . . . . ?
O4 P1 O1 Al1 40.2(10) . . . . ?
O3 P1 O1 Al1 -80.8(9) . . . . ?
O3 Al1 O1 P1 82.1(9) 14_556 . . . ?
O4 Al1 O1 P1 -39.8(9) 34_566 . . . ?
O2 Al1 O1 P1 -162.0(8) 7 . . . ?
O4 P1 O2 Al1 38.7(11) . . . 10 ?
O3 P1 O2 Al1 158.5(9) . . . 10 ?
O1 P1 O2 Al1 -83.0(10) . . . 10 ?
O2 P1 O3 Al1 136.1(10) . . . 14_556 ?
O4 P1 O3 Al1 -102.9(11) . . . 14_556 ?
O1 P1 O3 Al1 19.4(12) . . . 14_556 ?
O2 P1 O4 Al1 -72.4(13) . . . 31_566 ?
O3 P1 O4 Al1 168.3(11) . . . 31_566 ?
O1 P1 O4 Al1 46.8(13) . . . 31_566 ?
C1 N1 C1 C1 66(2) 2_455 . . 21_455 ?
C1 N1 C1 C1 -115.0(13) 23_556 . . 21_455 ?
C1 N1 C1 C1 124(3) 24 . . 21_455 ?
C1 N1 C1 C1 33.0(13) 22_456 . . 21_455 ?
C1 N1 C1 C1 -57.5(6) 3_456 . . 21_455 ?
C1 N1 C1 C1 -179.2(16) 4_556 . . 21_455 ?
C1 N1 C1 C1 -179.2(16) 2_455 . . 23_556 ?
C1 N1 C1 C1 -121(3) 24 . . 23_556 ?
C1 N1 C1 C1 115.0(13) 21_455 . . 23_556 ?
C1 N1 C1 C1 148.1(13) 22_456 . . 23_556 ?
C1 N1 C1 C1 57.5(6) 3_456 . . 23_556 ?
C1 N1 C1 C1 -64(2) 4_556 . . 23_556 ?
C1 N1 C1 C2 -58.1(13) 2_455 . . . ?
C1 N1 C1 C2 121(3) 23_556 . . . ?
C1 N1 C1 C2 -0.001(2) 24 . . . ?
C1 N1 C1 C2 -124(3) 21_455 . . . ?
C1 N1 C1 C2 -90.8(16) 22_456 . . . ?
C1 N1 C1 C2 179(3) 3_456 . . . ?
C1 N1 C1 C2 56.9(13) 4_556 . . . ?
C1 N1 C1 C3 123.3(18) 2_455 . . . ?
C1 N1 C1 C3 -57.5(6) 23_556 . . . ?
C1 N1 C1 C3 -179(3) 24 . . . ?
C1 N1 C1 C3 57.5(6) 21_455 . . . ?
C1 N1 C1 C3 90.5(12) 22_456 . . . ?
C1 N1 C1 C3 0.000(5) 3_456 . . . ?
C1 N1 C1 C3 -121.7(17) 4_556 . . . ?
C1 N1 C1 C1 -58.1(13) 2_455 . . 24 ?
C1 N1 C1 C1 121(3) 23_556 . . 24 ?
C1 N1 C1 C1 -124(3) 21_455 . . 24 ?
C1 N1 C1 C1 -90.8(16) 22_456 . . 24 ?
C1 N1 C1 C1 179(3) 3_456 . . 24 ?
C1 N1 C1 C1 56.9(13) 4_556 . . 24 ?
N1 C1 C2 C1 0.001(1) . . . 24 ?
C1 C1 C2 C1 -60.0(7) 21_455 . . 24 ?
C1 C1 C2 C1 60.2(6) 23_556 . . 24 ?
C3 C1 C2 C1 176(9) . . . 24 ?
N1 C1 C3 C1 -51.3(4) . . . 21_455 ?
C1 C1 C3 C1 -102.6(9) 23_556 . . 21_455 ?
C2 C1 C3 C1 133(9) . . . 21_455 ?
C1 C1 C3 C1 -53(4) 24 . . 21_455 ?
N1 C1 C3 C1 51.3(4) . . . 23_556 ?
C1 C1 C3 C1 102.6(9) 21_455 . . 23_556 ?
C2 C1 C3 C1 -125(9) . . . 23_556 ?
C1 C1 C3 C1 50(4) 24 . . 23_556 ?
N1 C1 C3 C1 0.000(4) . . . 3_456 ?
C1 C1 C3 C1 51.3(4) 21_455 . . 3_456 ?
C1 C1 C3 C1 -51.3(4) 23_556 . . 3_456 ?
C2 C1 C3 C1 -176(9) . . . 3_456 ?
C1 C1 C3 C1 -2(4) 24 . . 3_456 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.723
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.137

# Attachment 'SAPO-STA7-642713.cif'

data_SAPO-STA7
_database_code_depnum_ccdc_archive 'CCDC 642714'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(Al24 O96 P18.50 Si5.50).1.8(C8 H20 N).1.8(C10 H22 N4).11(H2 O)'
_chemical_formula_sum            'C32.40 H97.60 Al24 N9 O107 P18.50 Si5.50'
_chemical_formula_weight         3700.55

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   18.656(15)
_cell_length_b                   18.656(15)
_cell_length_c                   9.378(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3264(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4294
_cell_measurement_theta_min      1.5414
_cell_measurement_theta_max      25.3491

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.0300
_exptl_crystal_size_mid          0.0280
_exptl_crystal_size_min          0.0100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1878
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0566
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
None of the cyclam was observed. Several disordered
sites were refined for the water oxygens, approximating
to 5.6 of the 11 waters. No hydrogens were refined.
The methylene carbon in the tet was resoved into 2 sites.
The SAPO famework and the 0.9 N and C from the tet
moietywere refined anisotropically. All other
atoms were refined isotropically.
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\o scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22423
_diffrn_reflns_av_R_equivalents  0.2217
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.37
_reflns_number_total             2985
_reflns_number_gt                2057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   noref
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2985
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1027
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.06709(11) -0.16619(11) 0.09038(18) 0.0094(5) Uani 1 1 d . . .
O1 O 0.9976(3) -0.1575(3) 0.0038(5) 0.0200(14) Uani 1 1 d . . .
O2 O 1.0570(3) -0.1294(3) 0.2344(5) 0.0157(13) Uani 1 1 d . . .
O3 O 1.1307(3) -0.1338(3) 0.0100(5) 0.0187(14) Uani 1 1 d . . .
O4 O 1.0828(3) -0.2446(3) 0.1186(5) 0.0183(14) Uani 1 1 d . . .
Al1 Al 0.95449(13) -0.16578(12) -0.1586(2) 0.0105(6) Uani 1 1 d . . .
P2 P 0.83429(11) -0.04915(11) -0.1603(2) 0.0120(5) Uani 1 1 d . . .
O5 O 0.8725(3) -0.1229(3) -0.1562(5) 0.0197(14) Uani 1 1 d . . .
O6 O 0.8422(3) -0.0143(3) -0.0115(5) 0.0216(15) Uani 1 1 d . . .
O7 O 0.7548(3) -0.0615(3) -0.1970(6) 0.0191(14) Uani 1 1 d . . .
O8 O 0.8664(3) -0.0007(3) -0.2791(6) 0.0234(15) Uani 1 1 d . . .
Al2 Al 0.83346(13) 0.06388(13) 0.0856(2) 0.0100(6) Uani 1 1 d . . .
P3 P 0.94387(11) 0.06562(11) 0.33634(19) 0.0094(5) Uani 1 1 d . . .
O9 O 0.8749(3) 0.0600(3) 0.2483(5) 0.0201(14) Uani 1 1 d . . .
O10 O 0.9838(3) -0.0057(3) 0.3231(5) 0.0174(13) Uani 1 1 d . . .
O11 O 0.9902(3) 0.1286(3) 0.2885(5) 0.0219(15) Uani 1 1 d . . .
O12 O 0.9222(3) 0.0782(3) 0.4923(5) 0.0144(13) Uani 1 1 d . . .
Al3 Al 1.06386(13) -0.05199(13) 0.3345(2) 0.0100(6) Uani 1 1 d . . .
N1 N 0.7500 0.2500 0.5000 0.028(4) Uani 0.90 4 d SP . .
C1A C 0.8030(11) 0.2948(11) 0.4098(19) 0.022(4) Uiso 0.45 1 d P . .
C1B C 0.8035(14) 0.2063(14) 0.412(3) 0.048(7) Uiso 0.45 1 d P . .
C2 C 0.8414(7) 0.2508(7) 0.2967(12) 0.049(4) Uani 0.90 1 d P . .
O21 O 0.750(2) 0.002(2) -0.532(4) 0.098(14) Uiso 0.25 1 d P . .
O22 O 0.869(2) -0.132(2) 0.212(4) 0.086(12) Uiso 0.25 1 d P . .
O23 O 0.7500 -0.2500 -0.346(14) 0.10(4) Uiso 0.20 4 d SP . .
O24 O 0.7500 -0.2500 -0.21(3) 0.18(12) Uiso 0.20 4 d SP . .
O25 O 0.7500 -0.2500 -0.15(4) 0.15(12) Uiso 0.20 4 d SP . .
O26 O 0.7500 -0.2500 -0.09(2) 0.14(9) Uiso 0.20 4 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0121(13) 0.0038(12) 0.0124(9) -0.0020(8) -0.0010(8) 0.0003(9)
O1 0.020(4) 0.017(4) 0.023(3) 0.000(2) -0.009(2) 0.004(3)
O2 0.024(4) 0.010(3) 0.013(2) -0.006(2) 0.003(2) 0.000(3)
O3 0.016(4) 0.024(4) 0.015(3) 0.006(2) 0.009(2) -0.006(3)
O4 0.020(4) 0.008(3) 0.027(3) -0.003(2) -0.006(2) -0.003(3)
Al1 0.0103(14) 0.0055(14) 0.0155(11) 0.0021(9) -0.0013(9) 0.0009(10)
P2 0.0069(12) 0.0104(13) 0.0188(10) -0.0014(8) 0.0017(8) 0.0012(9)
O5 0.013(3) 0.020(4) 0.027(3) -0.004(2) -0.003(2) 0.001(3)
O6 0.025(4) 0.017(4) 0.023(3) -0.012(2) -0.005(3) 0.008(3)
O7 0.008(3) 0.020(4) 0.029(3) -0.008(2) 0.002(2) 0.001(3)
O8 0.017(4) 0.022(4) 0.031(3) 0.009(3) 0.002(3) -0.009(3)
Al2 0.0036(14) 0.0149(15) 0.0117(10) -0.0013(9) 0.0002(9) -0.0008(11)
P3 0.0070(12) 0.0132(12) 0.0081(9) 0.0010(8) -0.0004(8) 0.0024(9)
O9 0.012(3) 0.039(4) 0.009(3) 0.003(2) -0.008(2) -0.001(3)
O10 0.016(3) 0.011(3) 0.026(3) -0.004(2) -0.004(2) 0.007(3)
O11 0.019(4) 0.021(4) 0.026(3) 0.007(2) 0.007(2) -0.010(3)
O12 0.017(3) 0.018(3) 0.007(2) 0.002(2) 0.002(2) 0.008(3)
Al3 0.0137(14) 0.0095(14) 0.0067(10) 0.0007(9) 0.0017(9) 0.0039(10)
N1 0.024(7) 0.024(7) 0.037(9) 0.000 0.000 0.000
C2 0.060(10) 0.040(8) 0.047(7) -0.002(6) 0.022(6) -0.002(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.515(6) . ?
P1 O2 1.527(5) . ?
P1 O3 1.530(5) . ?
P1 O1 1.538(6) . ?
O1 Al1 1.729(5) . ?
O2 Al3 1.727(5) . ?
O3 Al2 1.718(6) 5_755 ?
O4 Al2 1.722(6) 4_655 ?
Al1 O7 1.726(6) 4_655 ?
Al1 O5 1.727(6) . ?
Al1 O11 1.740(6) 5_755 ?
P2 O7 1.539(6) . ?
P2 O6 1.547(5) . ?
P2 O5 1.549(6) . ?
P2 O8 1.555(5) . ?
O6 Al2 1.726(6) . ?
O7 Al1 1.726(6) 3_545 ?
O8 Al3 1.711(6) 5_755 ?
Al2 O9 1.712(5) . ?
Al2 O3 1.718(6) 5_755 ?
Al2 O4 1.722(6) 3_545 ?
P3 O11 1.526(6) . ?
P3 O10 1.530(6) . ?
P3 O9 1.532(5) . ?
P3 O12 1.535(5) . ?
O10 Al3 1.729(6) . ?
O11 Al1 1.740(6) 5_755 ?
O12 Al3 1.717(5) 5_756 ?
Al3 O8 1.711(6) 5_755 ?
Al3 O12 1.717(5) 5_756 ?
N1 C1B 1.53(3) 8_656 ?
N1 C1B 1.53(3) 2_655 ?
N1 C1B 1.53(3) . ?
N1 C1B 1.53(3) 7_666 ?
N1 C1A 1.546(19) 2_655 ?
N1 C1A 1.546(19) . ?
N1 C1A 1.546(19) 8_656 ?
N1 C1A 1.546(19) 7_666 ?
C1A C2 1.52(2) . ?
C1A C1B 1.65(3) . ?
C1A C1B 1.69(3) 8_656 ?
C1A C1B 1.99(3) 2_655 ?
C1B C2 1.54(3) . ?
C1B C1A 1.69(3) 7_666 ?
C1B C1A 1.99(3) 2_655 ?
O23 O24 1.2(3) . ?
O24 O25 0.6(5) . ?
O24 O26 1.1(4) . ?

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
O4 P1 O2 107.7(3) . . ?
O4 P1 O3 108.5(3) . . ?
O2 P1 O3 110.7(3) . . ?
O4 P1 O1 110.9(3) . . ?
O2 P1 O1 108.4(3) . . ?
O3 P1 O1 110.6(3) . . ?
P1 O1 Al1 147.9(4) . . ?
P1 O2 Al3 147.9(4) . . ?
P1 O3 Al2 149.2(4) . 5_755 ?
P1 O4 Al2 149.1(4) . 4_655 ?
O7 Al1 O5 107.2(3) 4_655 . ?
O7 Al1 O1 110.5(3) 4_655 . ?
O5 Al1 O1 111.0(3) . . ?
O7 Al1 O11 109.9(3) 4_655 5_755 ?
O5 Al1 O11 110.4(3) . 5_755 ?
O1 Al1 O11 107.8(3) . 5_755 ?
O7 P2 O6 110.9(3) . . ?
O7 P2 O5 108.4(3) . . ?
O6 P2 O5 107.9(3) . . ?
O7 P2 O8 107.4(3) . . ?
O6 P2 O8 111.4(3) . . ?
O5 P2 O8 110.9(3) . . ?
P2 O5 Al1 145.0(4) . . ?
P2 O6 Al2 145.3(4) . . ?
P2 O7 Al1 148.7(4) . 3_545 ?
P2 O8 Al3 147.6(4) . 5_755 ?
O9 Al2 O3 108.7(3) . 5_755 ?
O9 Al2 O4 106.4(3) . 3_545 ?
O3 Al2 O4 108.2(3) 5_755 3_545 ?
O9 Al2 O6 113.1(3) . . ?
O3 Al2 O6 109.2(3) 5_755 . ?
O4 Al2 O6 111.0(3) 3_545 . ?
O11 P3 O10 111.7(3) . . ?
O11 P3 O9 111.7(3) . . ?
O10 P3 O9 107.8(3) . . ?
O11 P3 O12 108.2(3) . . ?
O10 P3 O12 109.8(3) . . ?
O9 P3 O12 107.6(3) . . ?
P3 O9 Al2 148.9(4) . . ?
P3 O10 Al3 148.3(4) . . ?
P3 O11 Al1 148.1(4) . 5_755 ?
P3 O12 Al3 144.9(4) . 5_756 ?
O8 Al3 O12 109.6(3) 5_755 5_756 ?
O8 Al3 O2 111.8(3) 5_755 . ?
O12 Al3 O2 106.7(3) 5_756 . ?
O8 Al3 O10 110.5(3) 5_755 . ?
O12 Al3 O10 109.4(3) 5_756 . ?
O2 Al3 O10 108.7(3) . . ?
C1B N1 C1B 106.9(9) 8_656 2_655 ?
C1B N1 C1B 106.9(9) 8_656 . ?
C1B N1 C1B 114.8(19) 2_655 . ?
C1B N1 C1B 114.8(19) 8_656 7_666 ?
C1B N1 C1B 106.9(9) 2_655 7_666 ?
C1B N1 C1B 106.9(9) . 7_666 ?
C1B N1 C1A 171.1(12) 8_656 2_655 ?
C1B N1 C1A 64.9(12) 2_655 2_655 ?
C1B N1 C1A 80.5(12) . 2_655 ?
C1B N1 C1A 66.5(11) 7_666 2_655 ?
C1B N1 C1A 66.5(11) 8_656 . ?
C1B N1 C1A 80.5(12) 2_655 . ?
C1B N1 C1A 64.9(12) . . ?
C1B N1 C1A 171.1(12) 7_666 . ?
C1A N1 C1A 113.7(14) 2_655 . ?
C1B N1 C1A 64.9(12) 8_656 8_656 ?
C1B N1 C1A 66.5(11) 2_655 8_656 ?
C1B N1 C1A 171.1(12) . 8_656 ?
C1B N1 C1A 80.5(12) 7_666 8_656 ?
C1A N1 C1A 107.4(7) 2_655 8_656 ?
C1A N1 C1A 107.4(7) . 8_656 ?
C1B N1 C1A 80.5(12) 8_656 7_666 ?
C1B N1 C1A 171.1(12) 2_655 7_666 ?
C1B N1 C1A 66.5(11) . 7_666 ?
C1B N1 C1A 64.9(12) 7_666 7_666 ?
C1A N1 C1A 107.4(7) 2_655 7_666 ?
C1A N1 C1A 107.4(7) . 7_666 ?
C1A N1 C1A 113.7(14) 8_656 7_666 ?
C2 C1A N1 113.1(13) . . ?
C2 C1A C1B 57.8(12) . . ?
N1 C1A C1B 57.1(12) . . ?
C2 C1A C1B 142.3(16) . 8_656 ?
N1 C1A C1B 56.3(11) . 8_656 ?
C1B C1A C1B 94.8(16) . 8_656 ?
C2 C1A C1B 118.3(14) . 2_655 ?
N1 C1A C1B 49.4(9) . 2_655 ?
C1B C1A C1B 89.7(15) . 2_655 ?
C1B C1A C1B 83.5(14) 8_656 2_655 ?
N1 C1B C2 113.1(17) . . ?
N1 C1B C1A 58.0(11) . . ?
C2 C1B C1A 56.8(12) . . ?
N1 C1B C1A 57.2(11) . 7_666 ?
C2 C1B C1A 142.8(19) . 7_666 ?
C1A C1B C1A 96.6(16) . 7_666 ?
N1 C1B C1A 50.1(10) . 2_655 ?
C2 C1B C1A 117.3(17) . 2_655 ?
C1A C1B C1A 90.3(15) . 2_655 ?
C1A C1B C1A 85.0(14) 7_666 2_655 ?
C1A C2 C1B 65.4(13) . . ?
O25 O24 O26 0.00(8) . . ?
O25 O24 O23 180.00(8) . . ?
O26 O24 O23 180.00(3) . . ?

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
O4 P1 O1 Al1 -73.0(8) . . . . ?
O2 P1 O1 Al1 169.1(7) . . . . ?
O3 P1 O1 Al1 47.5(8) . . . . ?
O4 P1 O2 Al3 150.8(7) . . . . ?
O3 P1 O2 Al3 32.3(8) . . . . ?
O1 P1 O2 Al3 -89.2(7) . . . . ?
O4 P1 O3 Al2 168.5(7) . . . 5_755 ?
O2 P1 O3 Al2 -73.6(8) . . . 5_755 ?
O1 P1 O3 Al2 46.6(8) . . . 5_755 ?
O2 P1 O4 Al2 128.7(7) . . . 4_655 ?
O3 P1 O4 Al2 -111.4(8) . . . 4_655 ?
O1 P1 O4 Al2 10.3(9) . . . 4_655 ?
P1 O1 Al1 O7 73.3(8) . . . 4_655 ?
P1 O1 Al1 O5 -167.8(7) . . . . ?
P1 O1 Al1 O11 -46.8(8) . . . 5_755 ?
O7 P2 O5 Al1 163.6(6) . . . . ?
O6 P2 O5 Al1 -76.3(7) . . . . ?
O8 P2 O5 Al1 46.0(7) . . . . ?
O7 Al1 O5 P2 -164.1(6) 4_655 . . . ?
O1 Al1 O5 P2 75.1(7) . . . . ?
O11 Al1 O5 P2 -44.4(7) 5_755 . . . ?
O7 P2 O6 Al2 -74.7(8) . . . . ?
O5 P2 O6 Al2 166.7(6) . . . . ?
O8 P2 O6 Al2 44.8(8) . . . . ?
O6 P2 O7 Al1 12.5(9) . . . 3_545 ?
O5 P2 O7 Al1 130.7(7) . . . 3_545 ?
O8 P2 O7 Al1 -109.5(8) . . . 3_545 ?
O7 P2 O8 Al3 167.2(7) . . . 5_755 ?
O6 P2 O8 Al3 45.6(9) . . . 5_755 ?
O5 P2 O8 Al3 -74.6(8) . . . 5_755 ?
P2 O6 Al2 O9 -165.6(6) . . . . ?
P2 O6 Al2 O3 -44.4(8) . . . 5_755 ?
P2 O6 Al2 O4 74.9(8) . . . 3_545 ?
O11 P3 O9 Al2 42.2(9) . . . . ?
O10 P3 O9 Al2 -80.9(8) . . . . ?
O12 P3 O9 Al2 160.8(7) . . . . ?
O3 Al2 O9 P3 -40.3(9) 5_755 . . . ?
O4 Al2 O9 P3 -156.7(7) 3_545 . . . ?
O6 Al2 O9 P3 81.1(8) . . . . ?
O11 P3 O10 Al3 34.9(8) . . . . ?
O9 P3 O10 Al3 158.0(6) . . . . ?
O12 P3 O10 Al3 -85.1(7) . . . . ?
O10 P3 O11 Al1 50.6(8) . . . 5_755 ?
O9 P3 O11 Al1 -70.2(8) . . . 5_755 ?
O12 P3 O11 Al1 171.6(7) . . . 5_755 ?
O11 P3 O12 Al3 -106.6(7) . . . 5_756 ?
O10 P3 O12 Al3 15.5(8) . . . 5_756 ?
O9 P3 O12 Al3 132.6(6) . . . 5_756 ?
P1 O2 Al3 O8 -31.8(8) . . . 5_755 ?
P1 O2 Al3 O12 -151.6(7) . . . 5_756 ?
P1 O2 Al3 O10 90.5(7) . . . . ?
P3 O10 Al3 O8 -35.1(8) . . . 5_755 ?
P3 O10 Al3 O12 85.7(7) . . . 5_756 ?
P3 O10 Al3 O2 -158.2(6) . . . . ?
C1B N1 C1A C2 138.6(18) 8_656 . . . ?
C1B N1 C1A C2 -108.2(16) 2_655 . . . ?
C1B N1 C1A C2 15.0(14) . . . . ?
C1B N1 C1A C2 38(8) 7_666 . . . ?
C1A N1 C1A C2 -51.1(10) 2_655 . . . ?
C1A N1 C1A C2 -169.8(14) 8_656 . . . ?
C1A N1 C1A C2 67.6(7) 7_666 . . . ?
C1B N1 C1A C1B 123.6(11) 8_656 . . . ?
C1B N1 C1A C1B -123.2(18) 2_655 . . . ?
C1B N1 C1A C1B 23(9) 7_666 . . . ?
C1A N1 C1A C1B -66.1(12) 2_655 . . . ?
C1A N1 C1A C1B 175.2(14) 8_656 . . . ?
C1A N1 C1A C1B 52.6(11) 7_666 . . . ?
C1B N1 C1A C1B 113.2(12) 2_655 . . 8_656 ?
C1B N1 C1A C1B -123.6(11) . . . 8_656 ?
C1B N1 C1A C1B -100(8) 7_666 . . 8_656 ?
C1A N1 C1A C1B 170.3(13) 2_655 . . 8_656 ?
C1A N1 C1A C1B 51.6(14) 8_656 . . 8_656 ?
C1A N1 C1A C1B -71.0(14) 7_666 . . 8_656 ?
C1B N1 C1A C1B -113.2(12) 8_656 . . 2_655 ?
C1B N1 C1A C1B 123.2(18) . . . 2_655 ?
C1B N1 C1A C1B 146(7) 7_666 . . 2_655 ?
C1A N1 C1A C1B 57.1(10) 2_655 . . 2_655 ?
C1A N1 C1A C1B -61.6(11) 8_656 . . 2_655 ?
C1A N1 C1A C1B 175.8(12) 7_666 . . 2_655 ?
C1B N1 C1B C2 -67.8(8) 8_656 . . . ?
C1B N1 C1B C2 50.5(13) 2_655 . . . ?
C1B N1 C1B C2 168.8(18) 7_666 . . . ?
C1A N1 C1B C2 107.1(18) 2_655 . . . ?
C1A N1 C1B C2 -14.8(14) . . . . ?
C1A N1 C1B C2 -46(9) 8_656 . . . ?
C1A N1 C1B C2 -139(2) 7_666 . . . ?
C1B N1 C1B C1A -53.0(9) 8_656 . . . ?
C1B N1 C1B C1A 65.3(10) 2_655 . . . ?
C1B N1 C1B C1A -176.3(14) 7_666 . . . ?
C1A N1 C1B C1A 121.9(14) 2_655 . . . ?
C1A N1 C1B C1A -31(9) 8_656 . . . ?
C1A N1 C1B C1A -124.3(11) 7_666 . . . ?
C1B N1 C1B C1A 71.3(15) 8_656 . . 7_666 ?
C1B N1 C1B C1A -170.4(13) 2_655 . . 7_666 ?
C1B N1 C1B C1A -52.0(14) 7_666 . . 7_666 ?
C1A N1 C1B C1A -113.8(9) 2_655 . . 7_666 ?
C1A N1 C1B C1A 124.3(11) . . . 7_666 ?
C1A N1 C1B C1A 93(8) 8_656 . . 7_666 ?
C1B N1 C1B C1A -174.9(12) 8_656 . . 2_655 ?
C1B N1 C1B C1A -56.6(9) 2_655 . . 2_655 ?
C1B N1 C1B C1A 61.8(10) 7_666 . . 2_655 ?
C1A N1 C1B C1A -121.9(14) . . . 2_655 ?
C1A N1 C1B C1A -153(7) 8_656 . . 2_655 ?
C1A N1 C1B C1A 113.8(9) 7_666 . . 2_655 ?
C2 C1A C1B N1 -163.7(15) . . . . ?
C1B C1A C1B N1 44.1(12) 8_656 . . . ?
C1B C1A C1B N1 -39.4(13) 2_655 . . . ?
N1 C1A C1B C2 163.7(15) . . . . ?
C1B C1A C1B C2 -152.3(16) 8_656 . . . ?
C1B C1A C1B C2 124.2(12) 2_655 . . . ?
C2 C1A C1B C1A 152.0(18) . . . 7_666 ?
N1 C1A C1B C1A -44.4(11) . . . 7_666 ?
C1B C1A C1B C1A -0.3(18) 8_656 . . 7_666 ?
C1B C1A C1B C1A -83.8(16) 2_655 . . 7_666 ?
C2 C1A C1B C1A -123.0(14) . . . 2_655 ?
N1 C1A C1B C1A 40.7(10) . . . 2_655 ?
C1B C1A C1B C1A 84.7(15) 8_656 . . 2_655 ?
C1B C1A C1B C1A 1.2(19) 2_655 . . 2_655 ?
N1 C1A C2 C1B -14.9(14) . . . . ?
C1B C1A C2 C1B 49(2) 8_656 . . . ?
C1B C1A C2 C1B -69.8(16) 2_655 . . . ?
N1 C1B C2 C1A 15.0(14) . . . . ?
C1A C1B C2 C1A -51(3) 7_666 . . . ?
C1A C1B C2 C1A 70.7(16) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.133