Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2002


data_global

_journal_coden_Cambridge      1145

_publ_requested_journal       'Journal of Materials Chemistry'

loop_
_publ_author_name
'Love, Christopher J.'
'Morris, Russell E.'
'Morrison, John J.'
'Shannon, Ian'
'Wheatley, Paul S.'

_publ_contact_author_name     	'Prof Russell E Morris' 
_publ_contact_author_address 
;
School of Chemistry
University of St Andrews
St Andrews
KY16 9ST
UNITED KINGDOM
;

_publ_contact_author_email       'REM1@ST-AND.AC.UK'

_publ_section_title		
;
Synthesis of Two New Aluminophosphate Based Layered Materials Using
Tet-A As A Structure Directing Agent
; 
 
data_F,TetA-AlPO-1
_database_code_CSD              170520
_audit_creation_date            2001-10-26T14:24:55-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C16 H38 Al10 F2 N4 O40 P10'
_chemical_formula_weight                1544

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          Pca2(1)
_symmetry_Int_Tables_number             29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                          16.8349(3)
_cell_length_b                          9.6773(2)
_cell_length_c                          32.7691(6)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            5338.62(18)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.06
_exptl_crystal_size_mid                 0.05
_exptl_crystal_size_min                 0.02
_exptl_crystal_density_diffrn           1.921
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    3120
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.483
_exptl_absorpt_correction_type          none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.6887
_diffrn_radiation_type
'Monochromated X-ray synchrotron radiation'
_diffrn_radiation_monochromator         'silicon (111)'
_diffrn_measurement_device_type         'SMART CCD'
_diffrn_reflns_av_unetI/netI            0.1055
_diffrn_reflns_number                   38169
_diffrn_reflns_limit_h_min              -23
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -13
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min              -46
_diffrn_reflns_limit_l_max              44
_diffrn_reflns_theta_min                1.68
_diffrn_reflns_theta_max                29.36
_diffrn_reflns_theta_full               29.36
_diffrn_measured_fraction_theta_full
0.935
_diffrn_measured_fraction_theta_max
0.935
_reflns_number_total                    14152
_reflns_number_gt                       10471
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Bruker SMART'
_computing_cell_refinement              SAINT
_computing_data_reduction               SAINT
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.1975P)^2^+13.5771P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                14152
_refine_ls_number_parameters            530
_refine_ls_number_restraints            683
_refine_ls_R_factor_all                 0.1262
_refine_ls_R_factor_gt                  0.1035
_refine_ls_wR_factor_ref                0.2959
_refine_ls_wR_factor_gt                 0.2858
_refine_ls_goodness_of_fit_ref          1.029
_refine_ls_restrained_S_all             1.028
_refine_ls_shift/su_max                 0.01
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          0.0(14)
_refine_diff_density_max                2.289
_refine_diff_density_min                -1.424
_refine_diff_density_rms                0.272

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0607 0.0483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0973 0.0888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.44486(16) 0.2793(3) 0.26249(10) 0.0111(3) Uani 1 1 d U . .
Al2 Al 0.18069(18) 0.5026(3) 0.19188(11) 0.0095(3) Uani 1 1 d U . .
Al3 Al 0.68220(16) -0.0283(3) 0.27894(9) 0.0075(3) Uani 1 1 d U . .
Al4 Al 0.69380(16) 0.1926(3) 0.43041(10) 0.0111(3) Uani 1 1 d U . .
Al5 Al 0.43440(17) -0.0018(3) 0.37797(11) 0.0078(3) Uani 1 1 d U . .
Al6 Al 0.66556(15) 0.7690(3) 0.43166(10) 0.0111(3) Uani 1 1 d U . .
Al7 Al 0.43110(18) 0.0018(3) 0.49981(11) 0.0095(3) Uani 1 1 d U . .
Al8 Al 0.42872(16) 0.4818(3) 0.41207(10) 0.0075(3) Uani 1 1 d U . .
Al9 Al 0.41630(16) -0.2931(3) 0.25873(10) 0.0111(3) Uani 1 1 d U . .
Al10 Al 0.68537(17) 0.4922(3) 0.31470(11) 0.0078(3) Uani 1 1 d U . .
P1 P 0.36426(16) 0.4807(2) 0.19714(10) 0.0121(3) Uani 1 1 d U . .
P2 P 0.63558(13) 0.2669(2) 0.25280(8) 0.0096(2) Uani 1 1 d U . .
P3 P 0.36693(14) 0.0001(2) 0.28587(9) 0.0091(3) Uani 1 1 d U . .
P4 P 0.61896(15) -0.0072(2) 0.36878(10) 0.0101(3) Uani 1 1 d U . .
P5 P 0.35458(13) 0.2053(2) 0.43801(8) 0.0096(2) Uani 1 1 d U . .
P6 P 0.61535(14) 0.4731(2) 0.40509(9) 0.0091(3) Uani 1 1 d U . .
P7 P 0.61303(16) -0.0094(2) 0.49366(10) 0.0121(3) Uani 1 1 d U . .
P8 P 0.38202(13) 0.7714(2) 0.44013(8) 0.0096(2) Uani 1 1 d U . .
P9 P 0.36756(15) 0.4818(2) 0.32221(9) 0.0101(3) Uani 1 1 d U . .
P10 P 0.60331(13) 0.6993(2) 0.25193(9) 0.0096(2) Uani 1 1 d U . .
O1 O 0.5167(4) 0.7392(8) 0.2549(2) 0.0228(10) Uani 1 1 d U . .
O2 O 0.6618(4) 0.1162(7) 0.2496(2) 0.0182(9) Uani 1 1 d U . .
O3 O 0.4008(4) -0.1580(7) 0.4804(2) 0.0179(10) Uani 1 1 d U . .
O4 O 0.2758(5) 0.4525(9) 0.2063(3) 0.0263(10) Uani 1 1 d U . .
O5 O 0.6548(4) -0.1723(7) 0.2512(2) 0.0165(9) Uani 1 1 d U . .
O6 O 0.6328(4) 0.5991(7) 0.4299(2) 0.0205(9) Uani 1 1 d U . .
O7 O 0.6652(5) 0.0941(8) 0.4715(2) 0.0245(10) Uani 1 1 d U . .
O8 O 0.6580(5) 0.3364(8) 0.2126(2) 0.0224(11) Uani 1 1 d U . .
O9 O 0.3720(5) 0.1274(8) 0.4770(2) 0.0224(11) Uani 1 1 d U . .
O10 O 0.5357(4) 0.0367(7) 0.3782(2) 0.0163(8) Uani 1 1 d U . .
O11 O 0.2670(4) 0.2349(8) 0.4341(3) 0.0226(10) Uani 1 1 d U . .
O12 O 0.6428(5) 0.3462(7) 0.4295(2) 0.0242(11) Uani 1 1 d U . .
O13 O 0.6255(5) -0.0161(7) 0.3230(3) 0.0181(8) Uani 1 1 d U . .
O14 O 0.2816(4) 0.0408(8) 0.2913(3) 0.0214(9) Uani 1 1 d U . .
O15 O 0.7933(4) 0.2313(8) 0.4327(2) 0.0228(10) Uani 1 1 d U . .
O16 O 0.4003(4) 0.3408(7) 0.4408(2) 0.0182(9) Uani 1 1 d U . .
O17 O 0.6244(5) 0.6120(8) 0.2891(2) 0.0227(11) Uani 1 1 d U . .
O18 O 0.6243(5) 0.8504(8) 0.4732(2) 0.0250(10) Uani 1 1 d U . .
O19 O 0.5472(4) 0.2747(7) 0.2577(2) 0.0226(10) Uani 1 1 d U . .
O20 O 0.5259(4) 0.4630(8) 0.3978(3) 0.0214(9) Uani 1 1 d U . .
O21 O 0.4128(4) 0.6257(7) 0.4422(2) 0.0165(9) Uani 1 1 d U . .
O22 O 0.4227(5) -0.1547(8) 0.4046(2) 0.0227(11) Uani 1 1 d U . .
O23 O 0.1171(4) 0.3818(7) 0.2124(2) 0.0179(10) Uani 1 1 d U . .
O24 O 0.6768(4) 0.1000(8) 0.3851(2) 0.0213(10) Uani 1 1 d U . .
O25 O 0.6750(5) 0.3345(8) 0.2891(2) 0.0236(11) Uani 1 1 d U . .
O26 O 0.6563(5) 0.4767(8) 0.3639(3) 0.0198(9) Uani 1 1 d U . .
O27 O 0.4055(5) -0.0221(8) 0.3272(3) 0.0198(9) Uani 1 1 d U . .
O28 O 0.6378(5) -0.1488(8) 0.3866(2) 0.0277(11) Uani 1 1 d U . .
O29 O 0.4084(5) 0.3705(8) 0.2219(2) 0.0245(10) Uani 1 1 d U . .
O30 O 0.3837(6) 0.4743(10) 0.1532(3) 0.0336(12) Uani 1 1 d U . .
O31 O 0.3817(5) 0.1260(8) 0.4003(2) 0.0236(11) Uani 1 1 d U . .
O32 O 0.3708(4) -0.1314(7) 0.2610(2) 0.0205(9) Uani 1 1 d U . .
O33 O 0.5263(5) 0.0350(9) 0.4851(3) 0.0263(10) Uani 1 1 d U . .
O34 O 0.4117(4) 0.1076(8) 0.2629(2) 0.0242(11) Uani 1 1 d U . .
O35 O 0.2823(4) 0.4519(7) 0.3101(2) 0.0163(8) Uani 1 1 d U . .
O36 O 0.3836(5) 0.6225(8) 0.2159(2) 0.0250(10) Uani 1 1 d U . .
O37 O 0.3961(5) 0.6141(8) 0.3026(2) 0.0277(11) Uani 1 1 d U . .
O38 O 0.3727(5) 0.4929(7) 0.3680(3) 0.0181(8) Uani 1 1 d U . .
O39 O 0.6294(6) -0.0120(9) 0.5380(3) 0.0336(12) Uani 1 1 d U . .
O40 O 0.4188(4) 0.3619(8) 0.3075(2) 0.0213(10) Uani 1 1 d U . .
F1 F 0.4174(4) 0.0063(6) 0.5499(2) 0.0231(8) Uani 1 1 d U . .
F2 F 0.1705(4) 0.5127(6) 0.1416(2) 0.0231(8) Uani 1 1 d U . .
N1 N 0.4557(5) 0.8945(8) 0.1240(3) 0.029(2) Uani 1 1 d DU . .
H1AN H 0.4719 0.927 0.0989 0.044 Uiso 1 1 calc R . .
H1BN H 0.4065 0.855 0.1205 0.044 Uiso 0.5 1 calc PR . .
N2 N 0.4523(5) 0.6068(8) 0.0916(2) 0.0219(18) Uani 1 1 d DU . .
H2AN H 0.4133 0.6714 0.0867 0.033 Uiso 1 1 calc R . .
H2BN H 0.437 0.5582 0.1144 0.033 Uiso 0.5 1 calc PR . .
N3 N 0.2914(5) 0.6501(8) 0.0732(2) 0.0242(18) Uani 1 1 d DU . .
H3AN H 0.2783 0.6022 0.0965 0.036 Uiso 1 1 calc R . .
H3BN H 0.3384 0.6957 0.0781 0.036 Uiso 0.5 1 calc PR . .
N4 N 0.2983(5) 0.9349(8) 0.1047(3) 0.0262(19) Uani 1 1 d DU . .
H4AN H 0.3367 0.8745 0.1137 0.039 Uiso 1 1 calc R . .
H4BN H 0.3133 0.9645 0.0792 0.039 Uiso 0.5 1 calc PR . .
C1 C 0.5116(6) 0.7860(10) 0.1371(3) 0.030(2) Uani 1 1 d DU . .
H1A H 0.4898 0.737 0.1611 0.046 Uiso 1 1 calc R . .
H1B H 0.5628 0.8286 0.1451 0.046 Uiso 1 1 calc R . .
C2 C 0.5254(5) 0.6827(11) 0.1021(3) 0.030(2) Uani 1 1 d DU . .
H2A H 0.5446 0.7331 0.0778 0.045 Uiso 1 1 calc R . .
H2B H 0.567 0.616 0.1103 0.045 Uiso 1 1 calc R . .
C3 C 0.4521(5) 0.5095(8) 0.05702(19) 0.0191(19) Uani 1 1 d DU . .
C4 C 0.3686(4) 0.4473(11) 0.0522(3) 0.028(2) Uani 1 1 d DU . .
H4A H 0.371 0.3731 0.0314 0.042 Uiso 1 1 calc R . .
H4B H 0.3531 0.4041 0.0784 0.042 Uiso 1 1 calc R . .
C5 C 0.3036(5) 0.5507(10) 0.0397(3) 0.029(2) Uani 1 1 d DU . .
H5A H 0.3231 0.603 0.0154 0.043 Uiso 1 1 calc R . .
C6 C 0.2288(6) 0.7529(10) 0.0649(3) 0.033(3) Uani 1 1 d DU . .
H6A H 0.1771 0.7055 0.0615 0.049 Uiso 1 1 calc R . .
H6B H 0.241 0.8024 0.0392 0.049 Uiso 1 1 calc R . .
C7 C 0.2236(6) 0.8569(11) 0.1003(3) 0.037(3) Uani 1 1 d DU . .
H7A H 0.1793 0.922 0.0952 0.055 Uiso 1 1 calc R . .
H7B H 0.2122 0.8068 0.126 0.055 Uiso 1 1 calc R . .
C8 C 0.2986(5) 1.0557(9) 0.1321(2) 0.033(3) Uani 1 1 d DU . .
C9 C 0.3842(5) 1.1108(12) 0.1339(4) 0.039(3) Uani 1 1 d DU . .
H9A H 0.4007 1.1357 0.1058 0.058 Uiso 1 1 calc R . .
H9B H 0.3841 1.1969 0.1502 0.058 Uiso 1 1 calc R . .
C10 C 0.4473(5) 1.0133(9) 0.1518(3) 0.0199(19) Uani 1 1 d DU . .
H10A H 0.4284 0.9791 0.1789 0.03 Uiso 1 1 calc R . .
C11 C 0.5218(7) 1.1025(16) 0.1583(6) 0.057(5) Uani 1 1 d DU . .
H11A H 0.5645 1.0454 0.1696 0.086 Uiso 1 1 calc R . .
H11B H 0.5096 1.1778 0.1772 0.086 Uiso 1 1 calc R . .
H11C H 0.5389 1.1413 0.132 0.086 Uiso 1 1 calc R . .
C12 C 0.4818(8) 0.5745(15) 0.0170(3) 0.040(2) Uani 1 1 d DU . .
H12A H 0.5298 0.6287 0.0224 0.059 Uiso 1 1 calc R . .
H12B H 0.4405 0.6349 0.0058 0.059 Uiso 1 1 calc R . .
H12C H 0.4939 0.5012 -0.0027 0.059 Uiso 1 1 calc R . .
C13 C 0.5101(8) 0.3931(13) 0.0686(4) 0.047(2) Uani 1 1 d DU . .
H13A H 0.4944 0.3534 0.0949 0.07 Uiso 1 1 calc R . .
H13B H 0.564 0.4306 0.0707 0.07 Uiso 1 1 calc R . .
H13C H 0.5088 0.3211 0.0476 0.07 Uiso 1 1 calc R . .
C14 C 0.2275(7) 0.4736(16) 0.0273(4) 0.044(4) Uani 1 1 d DU . .
H14A H 0.1869 0.5405 0.019 0.066 Uiso 1 1 calc R . .
H14B H 0.2078 0.4198 0.0506 0.066 Uiso 1 1 calc R . .
H14C H 0.2391 0.4112 0.0045 0.066 Uiso 1 1 calc R . .
C15 C 0.2675(8) 1.0130(14) 0.1743(3) 0.040(2) Uani 1 1 d DU . .
H15A H 0.2954 0.9297 0.1835 0.059 Uiso 1 1 calc R . .
H15B H 0.2104 0.994 0.1726 0.059 Uiso 1 1 calc R . .
H15C H 0.2769 1.0881 0.1938 0.059 Uiso 1 1 calc R . .
C16 C 0.2451(8) 1.1662(14) 0.1125(4) 0.047(2) Uani 1 1 d DU . .
H16A H 0.2651 1.1887 0.0852 0.07 Uiso 1 1 calc R . .
H16B H 0.2454 1.2496 0.1295 0.07 Uiso 1 1 calc R . .
H16C H 0.1908 1.1307 0.1104 0.07 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 0.0105(6) 0.0042(5) 0.0185(5) 0.0000(5) 0.0024(5) -0.0034(5)
Al2 0.0118(7) 0.0031(7) 0.0137(6) -0.0024(6) 0.0057(9) -0.0011(6)
Al3 0.0061(5) 0.0049(6) 0.0116(5) 0.0002(5) 0.0003(5) -0.0013(4)
Al4 0.0105(6) 0.0042(5) 0.0185(5) 0.0000(5) 0.0024(5) -0.0034(5)
Al5 0.0064(6) 0.0052(7) 0.0117(6) 0.0009(6) 0.0043(9) 0.0006(6)
Al6 0.0105(6) 0.0042(5) 0.0185(5) 0.0000(5) 0.0024(5) -0.0034(5)
Al7 0.0118(7) 0.0031(7) 0.0137(6) -0.0024(6) 0.0057(9) -0.0011(6)
Al8 0.0061(5) 0.0049(6) 0.0116(5) 0.0002(5) 0.0003(5) -0.0013(4)
Al9 0.0105(6) 0.0042(5) 0.0185(5) 0.0000(5) 0.0024(5) -0.0034(5)
Al10 0.0064(6) 0.0052(7) 0.0117(6) 0.0009(6) 0.0043(9) 0.0006(6)
P1 0.0113(6) 0.0115(7) 0.0135(5) -0.0006(6) 0.0045(8) -0.0029(5)
P2 0.0089(4) 0.0052(4) 0.0148(3) -0.0004(3) 0.0008(3) 0.0002(3)
P3 0.0046(5) 0.0064(6) 0.0162(5) -0.0010(5) 0.0051(7) -0.0002(5)
P4 0.0074(6) 0.0109(7) 0.0120(5) -0.0001(6) 0.0059(8) -0.0010(5)
P5 0.0089(4) 0.0052(4) 0.0148(3) -0.0004(3) 0.0008(3) 0.0002(3)
P6 0.0046(5) 0.0064(6) 0.0162(5) -0.0010(5) 0.0051(7) -0.0002(5)
P7 0.0113(6) 0.0115(7) 0.0135(5) -0.0006(6) 0.0045(8) -0.0029(5)
P8 0.0089(4) 0.0052(4) 0.0148(3) -0.0004(3) 0.0008(3) 0.0002(3)
P9 0.0074(6) 0.0109(7) 0.0120(5) -0.0001(6) 0.0059(8) -0.0010(5)
P10 0.0089(4) 0.0052(4) 0.0148(3) -0.0004(3) 0.0008(3) 0.0002(3)
O1 0.018(2) 0.020(2) 0.031(2) -0.0003(19) 0.0011(17) 0.0044(17)
O2 0.021(2) 0.0114(19) 0.0220(18) 0.0016(16) 0.0013(18) -0.0013(16)
O3 0.022(2) 0.0109(19) 0.0209(18) 0.0009(16) -0.0012(16) -0.0026(16)
O4 0.0186(19) 0.023(2) 0.038(2) 0.0070(17) 0.000(2) 0.0035(19)
O5 0.0203(19) 0.0085(18) 0.0207(18) -0.0010(16) 0.0017(18) -0.0045(15)
O6 0.024(2) 0.0137(19) 0.0238(18) -0.0022(16) -0.0034(18) 0.0033(17)
O7 0.028(2) 0.020(2) 0.0257(19) 0.0018(17) -0.001(2) 0.0058(19)
O8 0.027(2) 0.015(2) 0.026(2) 0.0067(17) 0.0056(17) 0.0050(18)
O9 0.027(2) 0.015(2) 0.026(2) 0.0067(17) 0.0056(17) 0.0050(18)
O10 0.0100(17) 0.0169(19) 0.0221(17) -0.0058(14) -0.0001(17) -0.0006(17)
O11 0.009(2) 0.023(2) 0.036(2) -0.0023(18) 0.0040(17) 0.0055(15)
O12 0.032(2) 0.017(2) 0.0232(19) 0.0026(18) 0.0043(19) -0.0054(18)
O13 0.0179(17) 0.022(2) 0.0147(15) -0.0033(17) -0.003(2) 0.0012(16)
O14 0.0100(17) 0.0170(19) 0.0372(19) -0.0059(16) -0.0009(19) 0.0001(17)
O15 0.018(2) 0.020(2) 0.031(2) -0.0003(19) 0.0011(17) 0.0044(17)
O16 0.021(2) 0.0114(19) 0.0220(18) 0.0016(16) 0.0013(18) -0.0013(16)
O17 0.025(2) 0.017(2) 0.026(2) 0.0012(18) 0.0009(18) 0.0018(18)
O18 0.033(2) 0.014(2) 0.0285(19) -0.0047(17) 0.006(2) 0.0001(19)
O19 0.009(2) 0.023(2) 0.036(2) -0.0023(18) 0.0040(17) 0.0055(15)
O20 0.0100(17) 0.0170(19) 0.0372(19) -0.0059(16) -0.0009(19) 0.0001(17)
O21 0.0203(19) 0.0085(18) 0.0207(18) -0.0010(16) 0.0017(18) -0.0045(15)
O22 0.025(2) 0.017(2) 0.026(2) 0.0012(18) 0.0009(18) 0.0018(18)
O23 0.022(2) 0.0109(19) 0.0209(18) 0.0009(16) -0.0012(16) -0.0026(16)
O24 0.020(2) 0.021(2) 0.0235(18) -0.0090(17) 0.0017(18) -0.0039(18)
O25 0.031(2) 0.017(2) 0.023(2) -0.0056(17) -0.0017(18) 0.0038(18)
O26 0.0168(17) 0.023(2) 0.0198(16) 0.0006(19) 0.002(2) 0.0023(16)
O27 0.0168(17) 0.023(2) 0.0198(16) 0.0006(19) 0.002(2) 0.0023(16)
O28 0.036(2) 0.018(2) 0.029(2) 0.0078(18) -0.004(2) -0.0101(19)
O29 0.028(2) 0.020(2) 0.0257(19) 0.0018(17) -0.001(2) 0.0058(19)
O30 0.038(2) 0.041(3) 0.0210(17) 0.000(2) -0.005(2) -0.010(2)
O31 0.031(2) 0.017(2) 0.023(2) -0.0056(17) -0.0017(18) 0.0038(18)
O32 0.024(2) 0.0137(19) 0.0238(18) -0.0022(16) -0.0034(18) 0.0033(17)
O33 0.0186(19) 0.023(2) 0.038(2) 0.0070(17) 0.000(2) 0.0035(19)
O34 0.032(2) 0.017(2) 0.0232(19) 0.0026(18) 0.0043(19) -0.0054(18)
O35 0.0100(17) 0.0169(19) 0.0221(17) -0.0058(14) -0.0001(17) -0.0006(17)
O36 0.033(2) 0.014(2) 0.0285(19) -0.0047(17) 0.006(2) 0.0001(19)
O37 0.036(2) 0.018(2) 0.029(2) 0.0078(18) -0.004(2) -0.0101(19)
O38 0.0179(17) 0.022(2) 0.0147(15) -0.0033(17) -0.003(2) 0.0012(16)
O39 0.038(2) 0.041(3) 0.0210(17) 0.000(2) -0.005(2) -0.010(2)
O40 0.020(2) 0.021(2) 0.0235(18) -0.0090(17) 0.0017(18) -0.0039(18)
F1 0.0272(19) 0.024(2) 0.0178(15) -0.0021(16) 0.009(3) -0.0051(17)
F2 0.0272(19) 0.024(2) 0.0178(15) -0.0021(16) 0.009(3) -0.0051(17)
N1 0.028(4) 0.030(4) 0.029(3) -0.006(3) -0.004(3) -0.003(3)
N2 0.019(3) 0.024(4) 0.022(3) 0.004(3) -0.003(3) -0.001(3)
N3 0.021(3) 0.023(3) 0.029(3) 0.003(3) -0.003(3) -0.002(3)
N4 0.023(3) 0.021(4) 0.035(4) 0.001(3) -0.003(3) -0.005(3)
C1 0.025(4) 0.033(4) 0.034(4) 0.001(3) -0.005(3) -0.003(3)
C2 0.023(4) 0.026(4) 0.040(4) -0.003(3) 0.003(3) -0.001(3)
C3 0.014(3) 0.028(4) 0.015(3) 0.001(3) 0.001(3) 0.000(3)
C4 0.028(4) 0.032(4) 0.024(4) -0.003(3) 0.004(3) 0.003(3)
C5 0.028(4) 0.032(4) 0.027(4) 0.000(3) 0.004(3) 0.002(3)
C6 0.030(4) 0.030(4) 0.038(4) -0.004(4) -0.006(3) -0.002(3)
C7 0.035(4) 0.028(4) 0.047(4) -0.001(4) 0.008(4) -0.001(4)
C8 0.030(4) 0.033(4) 0.036(4) -0.003(4) -0.004(4) -0.001(4)
C9 0.041(5) 0.036(5) 0.039(4) -0.003(4) 0.005(4) 0.000(4)
C10 0.013(3) 0.027(4) 0.020(3) -0.006(3) 0.001(3) -0.002(3)
C11 0.033(8) 0.048(9) 0.091(12) -0.031(9) -0.009(7) -0.006(6)
C12 0.036(3) 0.049(4) 0.034(3) 0.002(3) 0.004(2) -0.003(3)
C13 0.043(3) 0.045(4) 0.053(4) -0.005(3) 0.003(3) 0.004(3)
C14 0.038(8) 0.064(10) 0.031(6) -0.010(6) -0.011(5) -0.011(7)
C15 0.036(3) 0.049(4) 0.034(3) 0.002(3) 0.004(2) -0.003(3)
C16 0.043(3) 0.045(4) 0.053(4) -0.005(3) 0.003(3) 0.004(3)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O29 1.712(8) . ?
Al1 O19 1.730(7) . ?
Al1 O40 1.733(7) . ?
Al1 O34 1.753(8) . ?
Al2 F2 1.658(8) . ?
Al2 O23 1.722(8) . ?
Al2 O8 1.742(8) 3_465 ?
Al2 O4 1.739(8) . ?
Al3 O14 1.725(7) 3 ?
Al3 O5 1.728(7) . ?
Al3 O2 1.731(7) . ?
Al3 O13 1.735(9) . ?
Al4 O7 1.719(8) . ?
Al4 O12 1.717(8) . ?
Al4 O15 1.719(7) . ?
Al4 O24 1.759(7) . ?
Al5 O31 1.689(8) . ?
Al5 O22 1.730(8) . ?
Al5 O27 1.743(9) . ?
Al5 O10 1.746(7) . ?
Al6 O11 1.710(7) 3_565 ?
Al6 O18 1.721(8) . ?
Al6 O6 1.735(8) . ?
Al6 O28 1.742(8) 1_565 ?
Al7 F1 1.658(8) . ?
Al7 O33 1.704(9) . ?
Al7 O9 1.740(8) . ?
Al7 O3 1.748(7) . ?
Al8 O20 1.710(7) . ?
Al8 O38 1.727(9) . ?
Al8 O16 1.725(7) . ?
Al8 O21 1.727(7) . ?
Al9 O36 1.714(8) 1_545 ?
Al9 O1 1.723(7) 1_545 ?
Al9 O37 1.728(8) 1_545 ?
Al9 O32 1.744(7) . ?
Al10 O26 1.693(9) . ?
Al10 O35 1.726(7) 3_565 ?
Al10 O25 1.750(8) . ?
Al10 O17 1.762(8) . ?
P1 O30 1.479(10) . ?
P1 O29 1.531(8) . ?
P1 O36 1.539(8) . ?
P1 O4 1.543(8) . ?
P2 O19 1.499(7) . ?
P2 O25 1.511(8) . ?
P2 O2 1.527(7) . ?
P2 O8 1.527(7) . ?
P3 O34 1.488(7) . ?
P3 O14 1.500(7) . ?
P3 O32 1.513(7) . ?
P3 O27 1.519(8) . ?
P4 O10 1.497(7) . ?
P4 O13 1.506(9) . ?
P4 O24 1.520(7) . ?
P4 O28 1.522(8) . ?
P5 O11 1.508(7) . ?
P5 O9 1.512(7) . ?
P5 O16 1.523(7) . ?
P5 O31 1.525(7) . ?
P6 O6 1.495(7) . ?
P6 O26 1.515(8) . ?
P6 O20 1.528(7) . ?
P6 O12 1.536(8) . ?
P7 O39 1.478(10) . ?
P7 O7 1.517(8) . ?
P7 O18 1.525(8) 1_545 ?
P7 O33 1.547(8) . ?
P8 O21 1.504(7) . ?
P8 O15 1.513(7) 3_465 ?
P8 O3 1.518(7) 1_565 ?
P8 O22 1.528(8) 1_565 ?
P9 O37 1.512(8) . ?
P9 O38 1.508(9) . ?
P9 O35 1.516(7) . ?
P9 O40 1.524(8) . ?
P10 O5 1.515(7) 1_565 ?
P10 O1 1.512(7) . ?
P10 O17 1.524(7) . ?
P10 O23 1.533(7) 3_565 ?
O1 Al9 1.723(7) 1_565 ?
O3 P8 1.518(7) 1_545 ?
O5 P10 1.515(7) 1_545 ?
O8 Al2 1.742(8) 3_565 ?
O11 Al6 1.710(7) 3_465 ?
O14 Al3 1.725(7) 3_455 ?
O15 P8 1.513(7) 3_565 ?
O18 P7 1.525(8) 1_565 ?
O22 P8 1.528(8) 1_545 ?
O23 P10 1.533(7) 3_465 ?
O28 Al6 1.742(8) 1_545 ?
O35 Al10 1.726(7) 3_465 ?
O36 Al9 1.714(8) 1_565 ?
O37 Al9 1.728(8) 1_565 ?
N1 C10 1.474(4) . ?
N1 C1 1.474(5) . ?
N2 C2 1.473(4) . ?
N2 C3 1.474(4) . ?
N3 C6 1.474(5) . ?
N3 C5 1.474(5) . ?
N4 C8 1.473(5) . ?
N4 C7 1.474(5) . ?
C1 C2 1.538(4) . ?
C3 C12 1.538(4) . ?
C3 C4 1.538(4) . ?
C3 C13 1.538(4) . ?
C4 C5 1.538(4) . ?
C5 C14 1.538(4) . ?
C6 C7 1.538(4) . ?
C8 C15 1.538(4) . ?
C8 C9 1.538(4) . ?
C8 C16 1.538(4) . ?
C9 C10 1.538(4) . ?
C10 C11 1.538(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
O29 Al1 O19 107.5(4) . . ?
O29 Al1 O40 109.4(4) . . ?
O19 Al1 O40 109.9(4) . . ?
O29 Al1 O34 112.4(4) . . ?
O19 Al1 O34 107.1(4) . . ?
O40 Al1 O34 110.5(4) . . ?
F2 Al2 O23 111.3(4) . . ?
F2 Al2 O8 108.1(4) . 3_465 ?
O23 Al2 O8 108.6(4) . 3_465 ?
F2 Al2 O4 112.5(4) . . ?
O23 Al2 O4 106.1(4) . . ?
O8 Al2 O4 110.2(4) 3_465 . ?
O14 Al3 O5 109.0(4) 3 . ?
O14 Al3 O2 112.3(4) 3 . ?
O5 Al3 O2 107.8(4) . . ?
O14 Al3 O13 110.1(4) 3 . ?
O5 Al3 O13 110.3(4) . . ?
O2 Al3 O13 107.3(4) . . ?
O7 Al4 O12 110.7(4) . . ?
O7 Al4 O15 111.1(4) . . ?
O12 Al4 O15 107.4(4) . . ?
O7 Al4 O24 109.5(4) . . ?
O12 Al4 O24 110.2(4) . . ?
O15 Al4 O24 107.8(4) . . ?
O31 Al5 O22 110.4(4) . . ?
O31 Al5 O27 110.4(4) . . ?
O22 Al5 O27 110.6(4) . . ?
O31 Al5 O10 110.8(4) . . ?
O22 Al5 O10 107.0(4) . . ?
O27 Al5 O10 107.5(4) . . ?
O11 Al6 O18 112.1(4) 3_565 . ?
O11 Al6 O6 107.3(4) 3_565 . ?
O18 Al6 O6 109.4(4) . . ?
O11 Al6 O28 108.5(4) 3_565 1_565 ?
O18 Al6 O28 110.8(4) . 1_565 ?
O6 Al6 O28 108.6(4) . 1_565 ?
F1 Al7 O33 113.9(4) . . ?
F1 Al7 O9 109.1(4) . . ?
O33 Al7 O9 106.6(4) . . ?
F1 Al7 O3 110.1(3) . . ?
O33 Al7 O3 109.8(4) . . ?
O9 Al7 O3 107.1(4) . . ?
O20 Al8 O38 107.5(4) . . ?
O20 Al8 O16 109.2(4) . . ?
O38 Al8 O16 110.7(4) . . ?
O20 Al8 O21 113.0(4) . . ?
O38 Al8 O21 110.0(4) . . ?
O16 Al8 O21 106.4(4) . . ?
O36 Al9 O1 110.1(4) 1_545 1_545 ?
O36 Al9 O37 111.7(4) 1_545 1_545 ?
O1 Al9 O37 110.3(4) 1_545 1_545 ?
O36 Al9 O32 108.7(4) 1_545 . ?
O1 Al9 O32 105.7(4) 1_545 . ?
O37 Al9 O32 110.2(4) 1_545 . ?
O26 Al10 O35 112.6(4) . 3_565 ?
O26 Al10 O25 110.5(4) . . ?
O35 Al10 O25 109.0(4) 3_565 . ?
O26 Al10 O17 110.1(4) . . ?
O35 Al10 O17 107.6(4) 3_565 . ?
O25 Al10 O17 106.7(4) . . ?
O30 P1 O29 112.3(5) . . ?
O30 P1 O36 112.4(5) . . ?
O29 P1 O36 107.8(5) . . ?
O30 P1 O4 113.4(5) . . ?
O29 P1 O4 104.0(4) . . ?
O36 P1 O4 106.4(5) . . ?
O19 P2 O25 109.2(4) . . ?
O19 P2 O2 110.0(4) . . ?
O25 P2 O2 109.9(4) . . ?
O19 P2 O8 108.4(4) . . ?
O25 P2 O8 112.4(4) . . ?
O2 P2 O8 106.9(4) . . ?
O34 P3 O14 111.1(5) . . ?
O34 P3 O32 107.0(4) . . ?
O14 P3 O32 109.0(4) . . ?
O34 P3 O27 109.5(4) . . ?
O14 P3 O27 110.0(5) . . ?
O32 P3 O27 110.1(4) . . ?
O10 P4 O13 106.9(4) . . ?
O10 P4 O24 109.5(4) . . ?
O13 P4 O24 110.0(4) . . ?
O10 P4 O28 111.9(5) . . ?
O13 P4 O28 108.3(4) . . ?
O24 P4 O28 110.3(5) . . ?
O11 P5 O9 110.9(4) . . ?
O11 P5 O16 109.6(4) . . ?
O9 P5 O16 106.4(4) . . ?
O11 P5 O31 108.6(4) . . ?
O9 P5 O31 112.1(4) . . ?
O16 P5 O31 109.2(4) . . ?
O6 P6 O26 112.0(4) . . ?
O6 P6 O20 109.3(4) . . ?
O26 P6 O20 108.2(5) . . ?
O6 P6 O12 108.1(4) . . ?
O26 P6 O12 110.1(4) . . ?
O20 P6 O12 109.1(4) . . ?
O39 P7 O7 112.0(5) . . ?
O39 P7 O18 113.1(5) . 1_545 ?
O7 P7 O18 107.8(4) . 1_545 ?
O39 P7 O33 111.0(5) . . ?
O7 P7 O33 106.1(4) . . ?
O18 P7 O33 106.5(5) 1_545 . ?
O21 P8 O15 109.3(4) . 3_465 ?
O21 P8 O3 108.2(4) . 1_565 ?
O15 P8 O3 110.7(4) 3_465 1_565 ?
O21 P8 O22 108.6(4) . 1_565 ?
O15 P8 O22 109.1(4) 3_465 1_565 ?
O3 P8 O22 111.0(4) 1_565 1_565 ?
O37 P9 O38 110.2(4) . . ?
O37 P9 O35 110.5(5) . . ?
O38 P9 O35 109.2(4) . . ?
O37 P9 O40 109.3(5) . . ?
O38 P9 O40 109.7(4) . . ?
O35 P9 O40 107.9(4) . . ?
O5 P10 O1 110.1(4) 1_565 . ?
O5 P10 O17 109.6(4) 1_565 . ?
O1 P10 O17 108.3(4) . . ?
O5 P10 O23 108.6(4) 1_565 3_565 ?
O1 P10 O23 109.4(4) . 3_565 ?
O17 P10 O23 110.9(4) . 3_565 ?
P10 O1 Al9 154.7(5) . 1_565 ?
P2 O2 Al3 142.3(5) . . ?
P8 O3 Al7 140.8(5) 1_545 . ?
P1 O4 Al2 141.8(6) . . ?
P10 O5 Al3 143.7(5) 1_545 . ?
P6 O6 Al6 148.7(5) . . ?
P7 O7 Al4 154.6(6) . . ?
P2 O8 Al2 141.6(5) . 3_565 ?
P5 O9 Al7 145.3(5) . . ?
P4 O10 Al5 148.6(5) . . ?
P5 O11 Al6 167.6(6) . 3_465 ?
P6 O12 Al4 148.4(5) . . ?
P4 O13 Al3 150.8(6) . . ?
P3 O14 Al3 152.0(5) . 3_455 ?
P8 O15 Al4 164.9(5) 3_565 . ?
P5 O16 Al8 142.1(5) . . ?
P10 O17 Al10 151.8(5) . . ?
P7 O18 Al6 143.6(5) 1_565 . ?
P2 O19 Al1 178.3(6) . . ?
P6 O20 Al8 153.3(6) . . ?
P8 O21 Al8 141.6(5) . . ?
P8 O22 Al5 146.7(5) 1_545 . ?
P10 O23 Al2 140.5(5) 3_465 . ?
P4 O24 Al4 138.5(5) . . ?
P2 O25 Al10 143.0(5) . . ?
P6 O26 Al10 169.1(6) . . ?
P3 O27 Al5 162.7(5) . . ?
P4 O28 Al6 142.3(5) . 1_545 ?
P1 O29 Al1 160.9(5) . . ?
P5 O31 Al5 151.2(5) . . ?
P3 O32 Al9 142.8(5) . . ?
P7 O33 Al7 141.7(6) . . ?
P3 O34 Al1 145.8(5) . . ?
P9 O35 Al10 144.3(5) . 3_465 ?
P1 O36 Al9 145.1(6) . 1_565 ?
P9 O37 Al9 148.9(6) . 1_565 ?
P9 O38 Al8 149.2(6) . . ?
P9 O40 Al1 139.8(5) . . ?
C10 N1 C1 115.9(7) . . ?
C2 N2 C3 120.0(7) . . ?
C6 N3 C5 113.8(7) . . ?
C8 N4 C7 118.0(8) . . ?
N1 C1 C2 110.0(8) . . ?
N2 C2 C1 111.9(8) . . ?
N2 C3 C12 113.2(8) . . ?
N2 C3 C4 109.3(7) . . ?
C12 C3 C4 111.7(8) . . ?
N2 C3 C13 106.1(8) . . ?
C12 C3 C13 107.7(9) . . ?
C4 C3 C13 108.6(8) . . ?
C5 C4 C3 115.0(8) . . ?
N3 C5 C4 109.1(7) . . ?
N3 C5 C14 113.4(9) . . ?
C4 C5 C14 110.4(9) . . ?
N3 C6 C7 110.1(8) . . ?
N4 C7 C6 111.1(8) . . ?
N4 C8 C15 109.5(9) . . ?
N4 C8 C9 107.6(8) . . ?
C15 C8 C9 112.2(9) . . ?
N4 C8 C16 107.2(9) . . ?
C15 C8 C16 111.3(9) . . ?
C9 C8 C16 108.9(9) . . ?
C10 C9 C8 116.7(9) . . ?
N1 C10 C11 116.4(9) . . ?
N1 C10 C9 107.9(8) . . ?
C11 C10 C9 105.7(10) . . ?


#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2001-10-17 at 14:45:12
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : stan110


data_Co,TetA-AlPO-2
_database_code_CSD               161208
_audit_creation_date            2001-10-17T14:45:12-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_formula_sum                   'C32 H80 Al4 Co N8 O26 P6'
_chemical_formula_weight                1345.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_Int_Tables_number             2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                          9.4614(8)
_cell_length_b                          11.7168(10)
_cell_length_c                          13.6647(12)
_cell_angle_alpha                       85.372(2)
_cell_angle_beta                        75.818(2)
_cell_angle_gamma                       89.362(2)
_cell_volume                            1463.8(2)
_cell_formula_units_Z                   1
_cell_measurement_temperature           150(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              prism
_exptl_crystal_colour                   'pale blue'
_exptl_crystal_size_max                 0.05
_exptl_crystal_size_mid                 0.03
_exptl_crystal_size_min                 0.02
_exptl_crystal_density_diffrn           1.527
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    705
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.5
_exptl_absorpt_correction_type          none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.6892
_diffrn_radiation_type
'Monochromated X-ray synchrotron radiation'
_diffrn_radiation_monochromator         'silicon (111)'
_diffrn_measurement_device_type         'SMART CCD'
_diffrn_reflns_av_R_equivalents         0.0779
_diffrn_reflns_av_unetI/netI            0.0629
_diffrn_reflns_number                   11980
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -16
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              -19
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                2.15
_diffrn_reflns_theta_max                29.45
_diffrn_reflns_theta_full               29.45
_diffrn_measured_fraction_theta_full
0.821
_diffrn_measured_fraction_theta_max
0.821
_reflns_number_total                    7315
_reflns_number_gt                       6356
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Bruker SMART'
_computing_cell_refinement              SAINT
_computing_data_reduction               SAINT
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.1381P)^2^+6.2164P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                7315
_refine_ls_number_parameters            349
_refine_ls_number_restraints            31
_refine_ls_R_factor_all                 0.0969
_refine_ls_R_factor_gt                  0.0878
_refine_ls_wR_factor_ref                0.2518
_refine_ls_wR_factor_gt                 0.2397
_refine_ls_goodness_of_fit_ref          1.088
_refine_ls_restrained_S_all             1.09
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                2.363
_refine_diff_density_min                -1.341
_refine_diff_density_rms                0.175

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0608 0.0484 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0974 0.0889 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3498 0.923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Co1 Co 0 0 0 0.01542(19) Uani 1 2 d S . .
P1 P -0.25153(11) -0.08174(9) 0.22591(8) 0.0161(2) Uani 1 1 d . . .
P2 P -0.83265(10) 0.10074(8) 0.37121(7) 0.0142(2) Uani 1 1 d . . .
P3 P -0.39736(11) 0.16995(8) 0.46647(8) 0.0148(2) Uani 1 1 d . . .
Al1 Al -0.53164(12) 0.00694(10) 0.34093(9) 0.0151(3) Uani 1 1 d . . .
Al2 Al -0.14166(12) 0.00952(10) 0.40169(9) 0.0143(2) Uani 1 1 d . . .
O1 O -0.1352(4) -0.0225(4) 0.1448(3) 0.0324(8) Uani 1 1 d . . .
O2 O -0.2164(3) -0.0762(3) 0.3309(2) 0.0222(6) Uani 1 1 d . . .
O3 O -0.2737(4) -0.2059(3) 0.2114(3) 0.0316(8) Uani 1 1 d . . .
O4 O -0.3987(4) -0.0160(3) 0.2334(2) 0.0257(7) Uani 1 1 d . . .
O5 O -0.6951(3) 0.0441(3) 0.3103(2) 0.0203(6) Uani 1 1 d . . .
O6 O -0.1538(3) -0.0703(3) 0.5154(2) 0.0224(6) Uani 1 1 d . . .
O7 O -0.8299(4) 0.2279(3) 0.3495(3) 0.0246(6) Uani 1 1 d . . .
O8 O 0.0381(3) 0.0458(3) 0.3421(2) 0.0196(6) Uani 1 1 d . . .
O9 O -0.2381(3) 0.1373(3) 0.4227(2) 0.0220(6) Uani 1 1 d . . .
O10 O -0.5531(4) -0.1146(3) 0.4257(3) 0.0269(7) Uani 1 1 d . . .
O11 O -0.4138(3) 0.2975(2) 0.4674(2) 0.0213(6) Uani 1 1 d . . .
O12 O -0.4917(3) 0.1237(3) 0.4011(3) 0.0251(7) Uani 1 1 d . . .
N1 N 0.1685(5) -0.0789(4) 0.0516(5) 0.0568(18) Uani 1 1 d D . .
H1 H 0.1256 -0.1005 0.1192 0.085 Uiso 1 1 calc R . .
N4 N 0.0910(6) 0.1518(4) 0.0265(5) 0.0575(17) Uani 1 1 d D . .
H4 H 0.1491 0.1746 -0.0373 0.086 Uiso 1 1 calc R . .
C2 C 0.2780(7) 0.0088(5) 0.0568(8) 0.073(3) Uani 1 1 d D . .
H2A H 0.3497 0.0205 -0.0095 0.109 Uiso 1 1 calc R . .
H2B H 0.3309 -0.0178 0.1084 0.109 Uiso 1 1 calc R . .
C3 C 0.2022(7) 0.1207(6) 0.0841(5) 0.065(3) Uani 1 1 d D . .
H3A H 0.1546 0.1148 0.1574 0.097 Uiso 1 1 calc R . .
H3B H 0.2763 0.1827 0.071 0.097 Uiso 1 1 calc R . .
C5 C 0.0054(7) 0.2569(4) 0.0525(5) 0.066(2) Uani 1 1 d D . .
C6 C -0.0999(9) 0.2720(6) -0.0152(8) 0.101(5) Uani 1 1 d D . .
H6A H -0.1447 0.3481 -0.0043 0.152 Uiso 1 1 calc R . .
H6B H -0.0401 0.2764 -0.0858 0.152 Uiso 1 1 calc R . .
C7 C 0.2235(7) -0.1886(5) 0.0097(7) 0.074(3) Uani 1 1 d D . .
H7 H 0.2624 -0.1678 -0.0644 0.11 Uiso 1 1 calc R . .
C8 C 0.1001(13) 0.3614(8) 0.0503(11) 0.100(4) Uani 1 1 d D . .
H8A H 0.1762 0.341 0.0859 0.15 Uiso 1 1 calc R . .
H8B H 0.0397 0.4223 0.0837 0.15 Uiso 1 1 calc R . .
H8C H 0.1455 0.3881 -0.0201 0.15 Uiso 1 1 calc R . .
C9 C -0.0754(13) 0.2400(8) 0.1636(5) 0.084(3) Uani 1 1 d D . .
H9A H -0.0048 0.2294 0.2054 0.126 Uiso 1 1 calc R . .
H9B H -0.1387 0.1722 0.1744 0.126 Uiso 1 1 calc R . .
H9C H -0.1347 0.3075 0.1826 0.126 Uiso 1 1 calc R . .
C10 C 0.3509(9) -0.2451(8) 0.0430(9) 0.081(3) Uani 1 1 d D . .
H10A H 0.4203 -0.1862 0.0492 0.122 Uiso 1 1 calc R . .
H10B H 0.3996 -0.297 -0.0073 0.122 Uiso 1 1 calc R . .
H10C H 0.3153 -0.2886 0.1087 0.122 Uiso 1 1 calc R . .
N11 N 0.6564(4) 0.6508(3) 0.3733(3) 0.0219(7) Uani 1 1 d D . .
H11A H 0.6794 0.7077 0.3214 0.033 Uiso 0.5 1 calc PR . .
H11B H 0.5723 0.672 0.4177 0.033 Uiso 0.5 1 calc PR . .
N14 N 0.6494(4) 0.6179(3) 0.6114(3) 0.0212(7) Uani 1 1 d D . .
H14A H 0.5656 0.6416 0.5934 0.032 Uiso 0.5 1 calc PR . .
H14B H 0.6968 0.6824 0.6215 0.032 Uiso 0.5 1 calc PR . .
C12 C 0.7769(5) 0.6436(4) 0.4276(3) 0.0259(9) Uani 1 1 d D . .
H12A H 0.7962 0.7212 0.4454 0.039 Uiso 1 1 calc R . .
H12B H 0.8667 0.618 0.3807 0.039 Uiso 1 1 calc R . .
C13 C 0.7448(5) 0.5630(4) 0.5234(3) 0.0251(9) Uani 1 1 d D . .
H13A H 0.6959 0.493 0.5114 0.038 Uiso 1 1 calc R . .
H13B H 0.8377 0.5399 0.5401 0.038 Uiso 1 1 calc R . .
C15 C 0.6056(5) 0.5459(3) 0.7116(3) 0.0239(8) Uani 1 1 d D . .
C16 C 0.4843(5) 0.5605(4) 0.2958(4) 0.0246(8) Uani 1 1 d D . .
H16A H 0.5088 0.6036 0.2284 0.037 Uiso 1 1 calc R . .
H16B H 0.4209 0.61 0.3433 0.037 Uiso 1 1 calc R . .
C17 C 0.6262(4) 0.5418(3) 0.3300(3) 0.0236(8) Uani 1 1 d D . .
H17 H 0.612 0.4773 0.3841 0.035 Uiso 1 1 calc R . .
C18 C 0.5228(7) 0.6287(4) 0.7866(4) 0.0358(12) Uani 1 1 d D . .
H18A H 0.4339 0.6539 0.7669 0.054 Uiso 1 1 calc R . .
H18B H 0.5849 0.6953 0.786 0.054 Uiso 1 1 calc R . .
H18C H 0.4969 0.5897 0.8549 0.054 Uiso 1 1 calc R . .
C19 C 0.7446(6) 0.5063(5) 0.7420(4) 0.0363(12) Uani 1 1 d D . .
H19A H 0.7974 0.4538 0.6937 0.054 Uiso 1 1 calc R . .
H19B H 0.7189 0.4669 0.8101 0.054 Uiso 1 1 calc R . .
H19C H 0.8066 0.5729 0.7415 0.054 Uiso 1 1 calc R . .
C20 C 0.7582(6) 0.5169(6) 0.2442(5) 0.0450(15) Uani 1 1 d D . .
H20A H 0.7764 0.5823 0.1931 0.068 Uiso 1 1 calc R . .
H20B H 0.7385 0.4483 0.2129 0.068 Uiso 1 1 calc R . .
H20C H 0.8441 0.5042 0.2716 0.068 Uiso 1 1 calc R . .
O13 O 0.9276(5) 0.3632(5) 0.4248(6) 0.078(2) Uani 1 1 d . . .
H131 H 1.022 0.3332 0.3944 0.118 Uiso 1 1 d . . .
H132 H 0.8567 0.3043 0.4257 0.118 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0113(4) 0.0166(4) 0.0167(3) 0.0013(3) -0.0011(3) -0.0013(2)
P1 0.0125(5) 0.0195(5) 0.0160(4) -0.0010(3) -0.0029(4) -0.0006(3)
P2 0.0082(4) 0.0175(5) 0.0168(4) 0.0015(3) -0.0038(3) -0.0013(3)
P3 0.0110(5) 0.0142(4) 0.0187(4) 0.0013(3) -0.0036(4) -0.0007(3)
Al1 0.0091(5) 0.0178(5) 0.0181(5) 0.0016(4) -0.0036(4) -0.0005(4)
Al2 0.0063(5) 0.0209(6) 0.0157(5) 0.0007(4) -0.0031(4) -0.0011(4)
O1 0.0189(16) 0.055(2) 0.0188(15) 0.0035(14) 0.0017(13) -0.0083(15)
O2 0.0202(15) 0.0286(16) 0.0200(14) -0.0017(11) -0.0086(12) -0.0074(12)
O3 0.048(2) 0.0216(16) 0.0294(17) -0.0054(13) -0.0174(16) 0.0001(14)
O4 0.0187(15) 0.0368(18) 0.0191(14) 0.0020(12) -0.0019(12) 0.0078(12)
O5 0.0099(13) 0.0292(15) 0.0233(14) -0.0047(12) -0.0059(11) 0.0005(10)
O6 0.0181(14) 0.0303(16) 0.0191(13) 0.0027(12) -0.0063(11) -0.0032(11)
O7 0.0257(16) 0.0170(14) 0.0330(16) 0.0030(12) -0.0125(13) -0.0015(11)
O8 0.0078(13) 0.0282(15) 0.0227(14) -0.0030(11) -0.0032(11) -0.0026(10)
O9 0.0123(14) 0.0238(15) 0.0284(15) -0.0040(12) -0.0018(12) 0.0012(11)
O10 0.0272(17) 0.0233(15) 0.0247(15) 0.0077(12) 0.0011(13) 0.0044(12)
O11 0.0233(15) 0.0133(13) 0.0281(15) -0.0001(11) -0.0086(12) -0.0012(10)
O12 0.0190(15) 0.0254(15) 0.0363(17) -0.0083(13) -0.0154(13) 0.0026(11)
N1 0.028(3) 0.052(3) 0.093(5) 0.034(3) -0.033(3) -0.007(2)
N4 0.039(3) 0.044(3) 0.092(5) -0.036(3) -0.009(3) -0.007(2)
C2 0.044(4) 0.091(6) 0.102(7) -0.032(5) -0.047(5) 0.008(4)
C3 0.075(5) 0.091(6) 0.036(3) 0.010(3) -0.030(3) -0.053(5)
C5 0.118(8) 0.022(3) 0.055(4) 0.010(3) -0.023(4) -0.006(3)
C6 0.057(5) 0.029(4) 0.204(14) -0.002(5) -0.009(7) 0.012(3)
C7 0.075(6) 0.065(5) 0.102(7) -0.038(5) -0.054(5) 0.040(4)
C8 0.119(10) 0.050(5) 0.130(10) -0.031(6) -0.020(8) -0.025(6)
C9 0.127(9) 0.058(5) 0.058(5) -0.006(4) -0.006(5) 0.020(5)
C10 0.063(6) 0.062(5) 0.117(8) 0.017(5) -0.026(6) 0.024(4)
N11 0.0220(18) 0.0191(16) 0.0241(17) -0.0010(13) -0.0047(14) 0.0000(13)
N14 0.0236(18) 0.0172(16) 0.0244(17) 0.0009(13) -0.0099(14) 0.0012(12)
C12 0.022(2) 0.030(2) 0.025(2) -0.0009(17) -0.0053(17) -0.0031(16)
C13 0.025(2) 0.026(2) 0.025(2) -0.0040(16) -0.0065(17) 0.0044(16)
C15 0.030(2) 0.0198(19) 0.0236(19) 0.0028(15) -0.0122(18) -0.0037(16)
C16 0.027(2) 0.0185(18) 0.030(2) -0.0004(16) -0.0102(18) -0.0004(15)
C17 0.022(2) 0.0178(18) 0.030(2) -0.0026(16) -0.0049(17) -0.0002(15)
C18 0.050(3) 0.033(3) 0.023(2) -0.0045(19) -0.005(2) -0.010(2)
C19 0.042(3) 0.031(2) 0.042(3) 0.013(2) -0.026(2) -0.009(2)
C20 0.032(3) 0.041(3) 0.058(4) -0.023(3) 0.003(3) 0.002(2)
O13 0.025(2) 0.045(3) 0.167(7) -0.046(4) -0.015(3) 0.0028(19)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co1 O1 2.074(3) 2 ?
Co1 O1 2.074(3) . ?
Co1 N1 2.075(4) . ?
Co1 N1 2.075(4) 2 ?
Co1 N4 2.080(5) 2 ?
Co1 N4 2.080(5) . ?
P1 O1 1.489(3) . ?
P1 O3 1.508(3) . ?
P1 O2 1.557(3) . ?
P1 O4 1.569(3) . ?
P2 O7 1.495(3) . ?
P2 O6 1.535(3) 2_456 ?
P2 O8 1.538(3) 1_455 ?
P2 O5 1.539(3) . ?
P3 O11 1.501(3) . ?
P3 O10 1.525(3) 2_456 ?
P3 O9 1.535(3) . ?
P3 O12 1.539(3) . ?
Al1 O4 1.722(3) . ?
Al1 O5 1.741(3) . ?
Al1 O10 1.742(3) . ?
Al1 O12 1.742(3) . ?
Al2 O2 1.718(3) . ?
Al2 O6 1.728(3) . ?
Al2 O8 1.737(3) . ?
Al2 O9 1.752(3) . ?
O6 P2 1.535(3) 2_456 ?
O8 P2 1.538(3) 1_655 ?
O10 P3 1.525(3) 2_456 ?
N1 C2 1.485(2) . ?
N1 C7 1.486(2) . ?
N4 C5 1.484(2) . ?
N4 C3 1.487(2) . ?
C2 C3 1.516(2) . ?
C5 C6 1.517(2) . ?
C5 C8 1.519(2) . ?
C5 C9 1.522(2) . ?
C6 C7 1.516(2) 2 ?
C7 C6 1.516(2) 2 ?
C7 C10 1.518(2) . ?
N11 C12 1.503(5) . ?
N11 C17 1.508(5) . ?
N14 C13 1.501(5) . ?
N14 C15 1.518(5) . ?
C12 C13 1.521(5) . ?
C15 C19 1.529(5) . ?
C15 C18 1.534(5) . ?
C15 C16 1.541(5) 2_666 ?
C16 C17 1.533(5) . ?
C16 C15 1.541(5) 2_666 ?
C17 C20 1.533(5) . ?

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 Co1 O1 180.0(3) 2 . ?
O1 Co1 N1 89.9(2) 2 . ?
O1 Co1 N1 90.1(2) . . ?
O1 Co1 N1 90.1(2) 2 2 ?
O1 Co1 N1 89.9(2) . 2 ?
N1 Co1 N1 180.0(4) . 2 ?
O1 Co1 N4 94.0(2) 2 2 ?
O1 Co1 N4 86.0(2) . 2 ?
N1 Co1 N4 94.90(17) . 2 ?
N1 Co1 N4 85.10(17) 2 2 ?
O1 Co1 N4 86.0(2) 2 . ?
O1 Co1 N4 94.0(2) . . ?
N1 Co1 N4 85.10(17) . . ?
N1 Co1 N4 94.90(17) 2 . ?
N4 Co1 N4 180.0(3) 2 . ?
O1 P1 O3 114.1(2) . . ?
O1 P1 O2 110.33(19) . . ?
O3 P1 O2 107.71(19) . . ?
O1 P1 O4 109.2(2) . . ?
O3 P1 O4 109.5(2) . . ?
O2 P1 O4 105.56(18) . . ?
O7 P2 O6 109.90(19) . 2_456 ?
O7 P2 O8 111.41(18) . 1_455 ?
O6 P2 O8 108.38(17) 2_456 1_455 ?
O7 P2 O5 112.26(19) . . ?
O6 P2 O5 108.88(18) 2_456 . ?
O8 P2 O5 105.85(17) 1_455 . ?
O11 P3 O10 109.53(19) . 2_456 ?
O11 P3 O9 111.18(18) . . ?
O10 P3 O9 108.67(19) 2_456 . ?
O11 P3 O12 109.53(18) . . ?
O10 P3 O12 109.3(2) 2_456 . ?
O9 P3 O12 108.63(18) . . ?
O4 Al1 O5 110.52(16) . . ?
O4 Al1 O10 109.90(17) . . ?
O5 Al1 O10 111.21(17) . . ?
O4 Al1 O12 112.44(18) . . ?
O5 Al1 O12 103.79(16) . . ?
O10 Al1 O12 108.87(18) . . ?
O2 Al2 O6 105.02(16) . . ?
O2 Al2 O8 111.50(16) . . ?
O6 Al2 O8 111.33(16) . . ?
O2 Al2 O9 111.67(17) . . ?
O6 Al2 O9 109.93(17) . . ?
O8 Al2 O9 107.44(16) . . ?
P1 O1 Co1 154.3(3) . . ?
P1 O2 Al2 143.2(2) . . ?
P1 O4 Al1 127.8(2) . . ?
P2 O5 Al1 131.1(2) . . ?
P2 O6 Al2 160.7(2) 2_456 . ?
P2 O8 Al2 136.6(2) 1_655 . ?
P3 O9 Al2 135.9(2) . . ?
P3 O10 Al1 149.9(2) 2_456 . ?
P3 O12 Al1 146.1(2) . . ?
C2 N1 C7 117.6(5) . . ?
C2 N1 Co1 109.3(4) . . ?
C7 N1 Co1 117.5(4) . . ?
C5 N4 C3 116.9(5) . . ?
C5 N4 Co1 123.6(4) . . ?
C3 N4 Co1 107.3(4) . . ?
N1 C2 C3 109.7(5) . . ?
N4 C3 C2 113.3(5) . . ?
N4 C5 C6 107.9(5) . . ?
N4 C5 C8 113.2(6) . . ?
C6 C5 C8 114.3(7) . . ?
N4 C5 C9 107.6(5) . . ?
C6 C5 C9 111.3(8) . . ?
C8 C5 C9 102.4(8) . . ?
C7 C6 C5 123.0(6) 2 . ?
N1 C7 C6 111.5(5) . 2 ?
N1 C7 C10 118.3(6) . . ?
C6 C7 C10 112.6(6) 2 . ?
C12 N11 C17 115.1(3) . . ?
C13 N14 C15 117.4(3) . . ?
N11 C12 C13 114.2(4) . . ?
N14 C13 C12 111.7(4) . . ?
N14 C15 C19 108.2(4) . . ?
N14 C15 C18 104.5(3) . . ?
C19 C15 C18 109.7(4) . . ?
N14 C15 C16 111.9(3) . 2_666 ?
C19 C15 C16 108.7(3) . 2_666 ?
C18 C15 C16 113.7(4) . 2_666 ?
C17 C16 C15 118.0(3) . 2_666 ?
N11 C17 C20 108.4(4) . . ?
N11 C17 C16 106.7(3) . . ?
C20 C17 C16 113.9(4) . . ?