##############################################################################
###    CIF submission form for molecular structure report (Acta Cryst. C)  ###
###                                         Version: 2.0.2  (6 July 1998)  ###
##############################################################################

# This is an electronic "form" for submitting a structural paper to Acta Cryst.
# Section C as a Crystallographic Information File. Full details of the format
# of such files are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall, F. H.
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. 
#
# The current version of the core CIF dictionary is obtainable from
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.
# A few data names below appear in the 1998 Notes for Authors [Acta Cryst.
# (1998), C54, 153-168] but are not yet in an approved dictionary; these
# are indicated by the comment 'Not in version 2.0.1'.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line. Note also that the query marks
# '?' are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.
#
# An example file derived from this form and annotated in the 1998 Notes for
# Authors may be retrieved as ftp://ftp.iucr.org/pub/example.cif.

#============================================================================== 
data_global
#==============================================================================

_audit_creation_method               'form.cif (version 2.0)'
 
_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?


_publ_contact_author_name    'Vincent MAISONNEUVE'
_publ_contact_author_address
;
Laboratoire des Fluorures - UPRES-A 6010 
Faculté des Sciences, Université du Maine, Avenue Olivier-Messiaen,
 72085 LE MANS Cedex 9, FRANCE
;
_publ_contact_author_phone              '(33) 2 43 83 35 61'
_publ_contact_author_fax                '(33) 2 43 83 35 06'
_publ_contact_author_email              vincent.maisonneuve@univ-lemans.fr

_publ_contact_letter                    
;
Please consider this CIF submission for publication as a full paper in
Acta Crystallographica C. The figures and structure factors listings
will be sent by normal mailing.
;
_publ_requested_journal                 'Acta Crystallographica C'
_publ_requested_coeditor_name           ?

_publ_section_title
;
[H₃N(CH₂)₅NH₃].AlP₂O₈H, a One-Dimensional Aluminophosphate
;

loop_
_publ_author_name
_publ_author_address
   'S. PHAN THANH'
;
Laboratoire des Fluorures - UPRES-A 6010 Faculté des Sciences, 
Université du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE
;
   'J. MARROT'
;
Institut Lavoisier, IREM, UMR CNRS C 8637,
Université  de Versailles Saint-Quentin-en-Yvelines,
45 Avenue des Etats Unis, 75035 Versailles Cedex, FRANCE
;
   'J. RENAUDIN'
;
Laboratoire des Fluorures - UPRES-A 6010 Faculté des Sciences, 
Université du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE
;
   'V. MAISONNEUVE'
;
Laboratoire des Fluorures - UPRES-A 6010 Faculté des Sciences, 
Université du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE
;

_publ_section_synopsis
; The structure of the title compound, obtained solvothermally at 473 K, has 
been determined by single-crystal X-ray diffraction. It consists of 
one-dimensional [AlP₂O₈H]²⁻ macroanions, connected each other by 
pentanediammonium cations. 
;
_publ_section_abstract
;
The structure of the title compound, obtained solvothermally at 473 K, has 
been determined by single-crystal X-ray diffraction. It consists of 
one-dimensional [AlP₂O₈H]²⁻ macroanions, connected each other by 
pentanediammonium cations. Contrary to the referred similar compounds with 
P/Al = 2, the  three-dimensionality is mainly obtained via the network of 
hydrogen bonds. 
;

_publ_section_comment
;
The investigation of the system Al₂O₃-H₃PO₄-aliphatic 
diamine-EtOH led to a new one-dimensional aluminophosphate templated 
by 1,5-diaminopentane. The structure of [H₃N(CH₂)₅NH₃].AlP₂O₈H 
consists of inorganic chains, formulated [AlP₂O₈H]²⁻, separated by 
organic molecules (Fig. 1, top). The inorganic part is built up from 
tetrahedral AlO₄ and PO₄ units, in which all AlO₄ vertices are 
connected. This arrangement forms a corner-shared Al₂P₂ four-membered 
ring, with PO₄H groups. The Al-O distances, ranging from 1.727 (3) to 
1.731 (3) Å, and the O-Al-O angles, lying between 106.4 (2) and 111.3 (2)°, 
are consistent with those found in the mineral Berlinite. On the contrary, the 
P-O distances vary from 1.490 (3) to 1.539 (3) Å  and from 1.499 (3) to 1.546 
(3) Å for the P1 and P2 phosphate groups respectively. This dispersion is 
attributable to multiple bond character. 1,5-diaminopentane molecules, which 
must be protonated to balance the negative charges, ensure the cohesion between 
inorganic chains via hydrogen bonds. All the protons of ammonium cations are 
linked to terminal O atoms of PO₄H group. Owing to N-H...O hydrogen bond 
lengths for the two amine functions, the N1 terminal group is more anchored to 
the inorganic chains. Details of the hydrogen bonding are given in Table 2. 
[H₃N(CH₂)₅NH₃]²⁺ cations present a bent 
conformation for a size reason. In this case, the atomic displacement 
parameters of the carbon atoms are rather large, especially in the central 
part (atoms C3 and C4) of the molecule (Fig. 2). This situation is 
the complete opposite of that observed in [H₃N(CH₂)₆NH₃].AlF₅ 
(Phan Thanh, Renaudin & Maisonneuve, 2000) where the diammonium cation 
exhibits a stretched conformation between (AlF₅) inorganic chains. In 
addition, it can be observed in the compound called ULM13 both the bent and 
stretched conformations for the 1,6-diaminohexane molecules (Renaudin, 
Férey, 1995).

Up to now, two types of chain architecture for the one-dimensional 
aluminophosphates, with a P/Al ratio of 2 in the formulation, have been 
reported in the literature. The former in [H₃NCH₂CH₂NH₃].AlP₂O₈H 
(Williams, Xu, Gao, Chen & Xu, 1997) shows a one-dimensional polymer chains 
consisting of edge-shared Al₂P₂ four-membered rings, with pendant PO₄H 
side groups. The latter, in [H₃NCH₂CH₂NH₃].AlP₂O₈.H₂O 
(Wang, Yu & Pang, 1990), [Et₃NH].AlP₂O₈H₂ (Jones, Thomas, Xu, Huo, Xu, 
Cheetham & Bieber, 1990) and [NH₄][H₃NCH₂CH₂NH₃].AlP₂O₈ (Gao, 
Chen, Li, Xu, Thomas, Light & Hursthouse, 1996), present a linear arrangement 
of corner-shared Al₂P₂ four-membered rings similar to that 
[H₃N(CH₂)₅NH₃].AlP₂O₈H. However, the higher size of the 
diammonium cation in [H₃N(CH₂)₅NH₃].AlP₂O₈H led to a distorted 
inorganic chain. On one hand, the small size of the 
organic molecule in these four compounds leads to a three-dimensional 
organization ensured by a combination of van der Waals forces and hydrogen 
bonds. On the other hand, in the title compound, the structure accommodates 
the more significant length of the organic chain by a distortion of the 
organic part but also of the inorganic chain. Consequently, the three-
dimensional character is then obtained mainly by the set of hydrogen bonds 
(Fig. 1, bottom). It is also noticed that this involves a shortening of the 
O-H...O distance. The distance passes from 2.641 (2) Å in 
[H₃NCH₂CH₂NH₃].AlP₂O₈H to 2.457 (4) Å in 
[H₃N(CH₂)₅NH₃].AlP₂O₈H.
;

_publ_section_exptl_prep
;
[H₃N(CH₂)₅NH₃].AlP₂O₈H was prepared from a starting mixture 
Aluminum isopropoxide ([(CH₃)₂CHO]₃Al)-H₃PO₄-1.5 diaminopentane-EtOH 
with the molar ratio 1:2:5:100 under solvothermal conditions (473 K, 7 days, 
autogenous pressure) in a Teflon lined autoclave. The resulting product was 
filtered and dried in air at 353 K for 1 h. A suitable single crystal was 
isolated by optical microscopy. The crystal cell of 
[H₃N(CH₂)₅NH₃].AlP₂O₈H was obtained from long exposure rotation 
photographs. Systematic extinction conditions lead to P2₁/n space group.
;

_publ_section_exptl_refinement
;
The structure was solved by direct methods of the program SHELXS86 
(Sheldrick, 1990) and successive refinements and difference Fourier maps using 
SHELXL93 program (Sheldrick, 1993). For the refinement of hydrogen atoms in 
the CH₂ and NH₃ groups, geometrical restraint conditions were used that 
implied equal distances and angles to the central atom (AFIX option). H atoms 
of each CH₂ and NH₃ groups were refined with a common isotropic thermal 
parameter. Fourier map showed a relatively large electron-density peak of 
1.36 e Å⁻³ at distances of 0.94 and 1.28 Å from H5A and C5 respectively.
;

_publ_section_references
; Berger-Hoff, G. (1996). DIAMOND. Visual Crystal Structure Information
 System, Gerhard-Domagk-Str.1, 53121 Bonn, Germany.

Gao, Q., Chen, J., Li, S., Xu, R., Thomas, J. M., Light, M. & Hursthouse,
 M. B. (1996). J. Solid State Chem. 127, 145-150.

Farrugia, L.J. (1997). J. Appl. Cryst. 30, 565.

Jones, R. H., Thomas, J. M., Xu, R., Huo, Q., Xu, Y., Cheetham, A. K. & 
Bieber, D. (1990). J. Chem. Soc., Chem. Commun. 1170-1172.

Phan Thanh, S., Renaudin, J. & Maisonneuve, V. (2000). Solid State Sciences, 
in press.

Renaudin, J. & Férey, G. (1995). J. Solid State Chem.  120, 197-203.

Sheldrick, G.M. (1990), Acta Cryst. A46 , 467-473.

Sheldrick, G.M. (1993). SHELXL93. Program for the Refinement of Crystal 
Structures, University of Göttingen, Germany.

Sheldrick, G.M. (1996). SADABS. University of Göttingen, Germany.

Siemens (1996). SMART and SAINT. Area Detector Control and Integration
 Software. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

Wang, T., Yu, L. & Pang, W. (1990). J. Solid State Chem. 89, 392-395.

Williams, I. D., XU, J., Gao, Q., Chen, J. & Xu, R. (1997). Chem. Commun.
 1273-1274.
;

_publ_section_figure_captions
;
Fig. 1.  Projection of [H₃N(CH₂)₅NH₃].AlP₂O₈H along the c-axis 
showing its one-dimensional character and the bent conformation of the 
diammonium cation (top) and along the a-axis (bottom). PO₄ tetrahedra are 
hatched.

Fig. 2.  Ortep view (Farrugia, 1997) of pentanediammonium cation in 
[H₃N(CH₂)₅NH₃].AlP₂O₈H. Displacement ellipsoids are shown at the 
50% probability level.
;

_publ_section_acknowledgements
; The authors thank Professor M. Leblanc and R. Retoux for useful counsels to 
this manuscript and Dr T. Loiseau for his help.
;

_publ_section_table_legends
;
Table 1. Selected bond distances (Å) and angles (°)

Table 2. Hydrogen-bonding geometry (Å, °)
;

#                 -----end-of-data-block-----


data_C5H17AlN2O8P2

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C5 H17 Al N2 O8 P2'
_chemical_formula_weight          322.13
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2~1~/n

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

_cell_length_a                    7.8783(2)
_cell_length_b                    10.46890(10)
_cell_length_c                    16.0680(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.1470(10)
_cell_angle_gamma                 90.00
_cell_volume                      1319.90(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     5007
_cell_measurement_theta_min       2.32
_cell_measurement_theta_max       29.83
 
_exptl_crystal_description        'parallelepiped'
_exptl_crystal_colour             'colorless'
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.621
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              672
_exptl_absorpt_coefficient_mu     0.429
_exptl_absorpt_correction_type    'semi-empirical'
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.844
_exptl_absorpt_correction_T_max   0.978

_exptl_special_details
;
'Blessing, Acta Cryst. (1995) A51 33-38'
;

_diffrn_ambient_temperature       296(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        'Siemens SMART diffractometer'
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             8939
_diffrn_reflns_av_R_equivalents   0.0383
_diffrn_reflns_av_sigmaI/netI     0.0532
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.32
_diffrn_reflns_theta_max          29.83
_reflns_number_total              3421
_reflns_number_gt                 1901
_reflns_threshold_expression        '>2sigma(I)'
_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'DIAMOND (Berger-Hoff, 1996)'
_computing_publication_material   'Siemens SHELXTL'


_refine_special_details
; Refinement on F² for ALL reflections except for 900 with very negative 
F² or flagged by the user for potential systematic errors. Weighted 
R-factors wR and all goodnesses of fit S are based on F², conventional 
R-factors R are based on F, with F set to zero for negative F². The 
observed criterion of F² > 2sigma(F²) is used only for calculating 
R-factor-obs etc. and is not relevant to the choice of reflections for 
refinement.  R-factors based on F² 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 w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0130(77)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2521
_refine_ls_number_parameters      167
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.1073
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_all          0.2069
_refine_ls_wR_factor_ref          0.1362
_refine_ls_goodness_of_fit_all    1.055
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.370
_refine_ls_restrained_S_obs       1.096
_refine_ls_shift/su_max           0.000
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
P1 P 0.55909(13) 0.78402(9) 0.02396(7) 0.0280(3) Uani 1 d . . 
P2 P 0.09646(13) 1.05563(11) 0.13485(6) 0.0290(3) Uani 1 d . . 
Al1 Al 0.24723(13) 0.95928(11) -0.02995(7) 0.0246(4) Uani 1 d . . 
O1 O 0.1684(4) 0.9724(3) 0.0667(2) 0.0379(7) Uani 1 d . . 
O2 O 0.6564(4) 0.7078(3) -0.0386(2) 0.0373(7) Uani 1 d . . 
H2 H 0.7123 0.7571 -0.0649 0.056 Uiso 1 calc R .
O3 O 0.0882(4) 0.9116(3) -0.1048(2) 0.0381(7) Uani 1 d . . 
O4 O 0.1982(4) 1.1793(3) 0.1459(2) 0.0467(9) Uani 1 d . . 
O5 O 0.4005(4) 0.8408(3) -0.0252(2) 0.0435(8) Uani 1 d . . 
O6 O 0.5116(4) 0.6993(3) 0.0927(2) 0.0466(8) Uani 1 d . . 
O7 O 0.1067(5) 0.9814(4) 0.2149(2) 0.0521(9) Uani 1 d . . 
O8 O 0.6701(4) 0.8956(3) 0.0585(2) 0.0398(8) Uani 1 d . . 
N1 N 0.5653(6) 0.4525(4) 0.1464(2) 0.0438(10) Uani 1 d . . 
H1A H 0.4934 0.4053 0.1133 0.066 Uiso 1 calc R .
H1B H 0.5704 0.5309 0.1254 0.066 Uiso 1 calc R .
H1C H 0.5288 0.4565 0.1972 0.066 Uiso 1 calc R .
C1 C 0.7372(9) 0.3936(7) 0.1518(5) 0.077(2) Uani 1 d D . 
H1D H 0.7840 0.4038 0.0984 0.092 Uiso 1 calc R .
H1E H 0.7258 0.3028 0.1618 0.092 Uiso 1 calc R .
C2 C 0.8618(10) 0.4488(8) 0.2194(5) 0.088(2) Uani 1 d D . 
H2A H 0.8225 0.4271 0.2732 0.105 Uiso 1 calc R .
H2B H 0.9709 0.4071 0.2162 0.105 Uiso 1 calc R .
C3 C 0.8903(13) 0.5913(9) 0.2175(5) 0.110(3) Uani 1 d D . 
H3A H 0.7912 0.6290 0.2395 0.132 Uiso 1 calc R .
H3B H 0.9855 0.6077 0.2587 0.132 Uiso 1 calc R .
C4 C 0.9232(15) 0.6711(14) 0.1428(8) 0.153(5) Uani 1 d D .
H4A H 0.8502 0.6411 0.0950 0.184 Uiso 1 calc R .
H4B H 0.8917 0.7587 0.1534 0.184 Uiso 1 calc R .
C5 C 1.1025(11) 0.6688(10) 0.1213(5) 0.099(3) Uani 1 d D .
H5A H 1.1363 0.5802 0.1162 0.118 Uiso 1 calc R .
H5B H 1.1062 0.7081 0.0669 0.118 Uiso 1 calc R .
N2 N 1.2290(5) 0.7318(4) 0.1793(3) 0.0439(9) Uani 1 d . .
H2C H 1.3301 0.7296 0.1586 0.066 Uiso 1 calc R .
H2D H 1.2357 0.6916 0.2283 0.066 Uiso 1 calc R .
H2E H 1.1984 0.8127 0.1863 0.066 Uiso 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
P1 0.0276(5) 0.0230(5) 0.0341(6) 0.0016(4) 0.0063(4) 0.0016(4)
P2 0.0259(5) 0.0418(6) 0.0193(5) -0.0034(4) 0.0019(4) -0.0018(4)
Al1 0.0218(6) 0.0289(6) 0.0233(6) -0.0027(4) 0.0024(4) 0.0004(4)
O1 0.041(2) 0.048(2) 0.0262(15) -0.0020(13) 0.0096(12) 0.0047(14)
O2 0.036(2) 0.0285(15) 0.049(2) -0.0019(13) 0.0141(13) 0.0033(12)
O3 0.0279(15) 0.049(2) 0.037(2) -0.0117(13) -0.0009(12) -0.0003(13)
O4 0.042(2) 0.060(2) 0.039(2) -0.016(2) 0.0100(14) -0.019(2)
O5 0.036(2) 0.046(2) 0.047(2) -0.0090(14) -0.0034(14) 0.0153(14)
O6 0.055(2) 0.032(2) 0.056(2) 0.0116(14) 0.022(2) -0.0010(14)
O7 0.060(2) 0.073(2) 0.024(2) 0.0063(15) 0.0098(14) 0.015(2)
O8 0.045(2) 0.036(2) 0.038(2) -0.0015(13) 0.0052(13) -0.0117(14)
N1 0.067(3) 0.030(2) 0.037(2) -0.003(2) 0.016(2) -0.006(2)
C1 0.080(4) 0.070(4) 0.080(5) -0.026(3) 0.000(4) 0.012(3)
C2 0.073(4) 0.123(7) 0.067(4) -0.005(4) 0.008(3) -0.002(4)
C3 0.097(6) 0.158(10) 0.077(5) -0.002(6) 0.015(4) -0.056(6)
C4 0.169(13) 0.130(10) 0.153(12) 0.010(8) -0.024(10) -0.019(9)
C5 0.099(6) 0.134(7) 0.063(4) -0.007(4) 0.004(4) -0.075(5)
N2 0.041(2) 0.052(2) 0.039(2) 0.012(2) 0.006(2) -0.002(2)
 
