Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Kwang-hwa Lii'
_publ_contact_author_address     
;
Department of Chemistry
National Central University
Chungli
320
TAIWAN
;

_publ_contact_author_email       liikh@cc.ncu.edu.tw

_publ_section_title              
;
Ionothermal Synthesis, Crystal Structure and Solid-State
NMR Spectroscopy of a New Organically Templated
Gallium Oxalatophosphate: (H2TMPD)0.5[Ga3(C2O4)0.5(PO4)3]
(TMPD = N,N,N',N'-tetramethyl-1,3-propanediamine)
;
loop_
_publ_author_name
'Ming-Feng Tang'
'Yi-Hui Liu'
'Pai-Ching Chang'
'Yi-Chen Liao'
;
Hsien-Ming Kao
;
'Kwang-Hwa Lii'

data_ot01m
_database_code_depnum_ccdc_archive 'CCDC 652109'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.50 H10 Ga3 N O14 P3'
_chemical_formula_weight         604.21

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9999(8)
_cell_length_b                   9.1123(8)
_cell_length_c                   9.4932(8)
_cell_angle_alpha                90.8370(10)
_cell_angle_beta                 94.2310(10)
_cell_angle_gamma                94.1780(10)
_cell_volume                     774.19(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       tablet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'SADABS program'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8197
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.29
_reflns_number_total             3676
_reflns_number_gt                3351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?

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

_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^)+(0.0397P)^2^+0.8718P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3676
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.28306(3) 0.07308(4) 0.61728(3) 0.01151(9) Uani 1 1 d . . .
Ga2 Ga 0.38943(4) -0.34147(4) 0.86649(3) 0.01276(9) Uani 1 1 d . . .
Ga3 Ga 0.80818(4) -0.09975(4) 0.90776(3) 0.01351(9) Uani 1 1 d . . .
P1 P 0.56069(8) -0.14548(9) 0.66360(8) 0.01157(15) Uani 1 1 d . . .
P2 P 0.63304(9) -0.29998(9) 1.11656(8) 0.01316(16) Uani 1 1 d . . .
P3 P 1.12759(8) -0.13645(9) 0.86230(8) 0.01196(15) Uani 1 1 d . . .
O1 O 0.6585(3) -0.1790(3) 0.5449(2) 0.0177(5) Uani 1 1 d . . .
O2 O 0.6529(3) -0.0617(3) 0.7860(2) 0.0219(5) Uani 1 1 d . . .
O3 O 0.4330(3) -0.0579(3) 0.6171(3) 0.0256(5) Uani 1 1 d . . .
O4 O 0.5021(3) -0.2976(3) 0.7202(3) 0.0257(5) Uani 1 1 d . . .
O5 O 0.7644(3) -0.2442(3) 1.0317(2) 0.0199(5) Uani 1 1 d . . .
O6 O 0.6332(3) -0.2287(3) 1.2603(2) 0.0267(6) Uani 1 1 d . . .
O7 O 0.4857(3) -0.2731(3) 1.0326(3) 0.0324(6) Uani 1 1 d . . .
O8 O 0.6478(4) -0.4629(3) 1.1330(4) 0.0420(8) Uani 1 1 d . . .
O9 O 1.1995(3) -0.2836(3) 0.8530(3) 0.0222(5) Uani 1 1 d . . .
O10 O 1.1358(3) -0.0843(3) 1.0190(2) 0.0188(5) Uani 1 1 d . . .
O11 O 1.2029(3) -0.0216(3) 0.7780(3) 0.0322(6) Uani 1 1 d . . .
O12 O 0.9612(2) -0.1677(3) 0.8127(2) 0.0211(5) Uani 1 1 d . . .
O13 O 0.0773(2) 0.1595(3) 0.5887(3) 0.0209(5) Uani 1 1 d . . .
O14 O 0.1588(3) -0.0949(3) 0.4894(3) 0.0223(5) Uani 1 1 d . . .
N1 N 0.1701(5) -0.3796(4) 0.3406(5) 0.0543(12) Uani 1 1 d . . .
C1 C 0.0310(12) 0.5147(12) 0.5424(9) 0.043(2) Uani 0.50 1 d P . .
C2 C -0.0503(13) 0.4778(14) 0.6147(11) 0.052(3) Uani 0.50 1 d P . .
C2A C 0.1363(13) -0.4745(18) 0.4436(13) 0.070(4) Uani 0.50 1 d P . .
C3 C 0.6701(12) -0.5657(13) 0.5841(14) 0.058(3) Uani 0.50 1 d P . .
C3A C 0.6792(13) -0.6763(14) 0.6801(15) 0.067(4) Uani 0.50 1 d P . .
C4 C 0.813(3) -0.645(2) 0.7996(17) 0.112(8) Uani 0.50 1 d P . .
C4A C 0.9017(15) -0.5531(14) 0.8173(12) 0.058(3) Uani 0.50 1 d P . .
C5 C 0.0238(4) -0.0731(4) 0.4715(3) 0.0174(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.01062(16) 0.01219(17) 0.01168(15) 0.00046(12) 0.00118(11) 0.00022(12)
Ga2 0.01324(16) 0.01199(17) 0.01321(16) 0.00268(12) 0.00132(12) 0.00120(12)
Ga3 0.01209(16) 0.01544(18) 0.01272(16) -0.00128(12) 0.00032(12) -0.00002(12)
P1 0.0106(3) 0.0139(4) 0.0103(3) 0.0017(3) 0.0009(3) 0.0014(3)
P2 0.0159(4) 0.0103(4) 0.0127(3) -0.0006(3) -0.0010(3) -0.0008(3)
P3 0.0108(3) 0.0118(4) 0.0134(3) 0.0003(3) 0.0022(3) 0.0006(3)
O1 0.0206(11) 0.0194(12) 0.0145(10) 0.0033(9) 0.0064(9) 0.0055(9)
O2 0.0180(11) 0.0265(13) 0.0201(11) -0.0061(10) -0.0063(9) 0.0033(10)
O3 0.0196(12) 0.0387(15) 0.0204(11) 0.0038(11) 0.0005(9) 0.0158(11)
O4 0.0379(14) 0.0190(12) 0.0218(12) 0.0022(10) 0.0177(11) -0.0032(10)
O5 0.0228(11) 0.0177(12) 0.0192(11) 0.0022(9) 0.0046(9) -0.0014(9)
O6 0.0321(13) 0.0313(14) 0.0140(11) -0.0066(10) 0.0046(10) -0.0173(11)
O7 0.0212(12) 0.0579(19) 0.0176(12) -0.0067(12) -0.0055(10) 0.0089(12)
O8 0.0476(17) 0.0095(13) 0.072(2) 0.0089(13) 0.0212(16) 0.0026(12)
O9 0.0165(11) 0.0160(12) 0.0341(13) -0.0043(10) -0.0029(10) 0.0062(9)
O10 0.0256(12) 0.0166(11) 0.0134(10) -0.0011(9) -0.0016(9) -0.0010(9)
O11 0.0486(17) 0.0212(13) 0.0277(13) -0.0008(11) 0.0212(12) -0.0097(12)
O12 0.0122(10) 0.0293(13) 0.0216(11) -0.0094(10) 0.0000(9) 0.0025(9)
O13 0.0142(10) 0.0188(12) 0.0290(12) -0.0072(10) 0.0000(9) 0.0000(9)
O14 0.0138(10) 0.0208(12) 0.0320(13) -0.0076(10) -0.0011(9) 0.0041(9)
N1 0.064(3) 0.0255(19) 0.080(3) -0.002(2) 0.049(2) 0.0045(18)
C1 0.055(6) 0.042(5) 0.034(5) 0.009(5) 0.026(5) 0.000(4)
C2 0.050(6) 0.072(8) 0.032(5) -0.018(5) 0.012(5) -0.016(6)
C2A 0.040(6) 0.122(12) 0.049(6) 0.038(7) 0.018(5) 0.003(7)
C3 0.041(5) 0.054(7) 0.080(8) -0.011(6) 0.003(5) 0.006(5)
C3A 0.046(6) 0.067(8) 0.087(9) -0.028(7) 0.038(6) -0.018(5)
C4 0.159(19) 0.127(16) 0.068(10) 0.058(11) 0.068(12) 0.069(14)
C4A 0.078(8) 0.053(7) 0.043(6) -0.001(5) 0.020(6) -0.013(6)
C5 0.0153(14) 0.0177(16) 0.0191(14) -0.0026(12) -0.0002(12) 0.0025(12)

_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
Ga1 O3 1.866(2) . ?
Ga1 O6 1.896(2) 2_657 ?
Ga1 O1 1.915(2) 2_656 ?
Ga1 O11 1.924(2) 1_455 ?
Ga1 O13 2.066(2) . ?
Ga1 O14 2.136(2) . ?
Ga2 O8 1.790(3) 2_647 ?
Ga2 O4 1.812(2) . ?
Ga2 O7 1.822(2) . ?
Ga2 O9 1.822(2) 1_455 ?
Ga3 O2 1.804(2) . ?
Ga3 O5 1.819(2) . ?
Ga3 O10 1.828(2) 2_757 ?
Ga3 O12 1.839(2) . ?
P1 O3 1.490(2) . ?
P1 O1 1.521(2) . ?
P1 O2 1.537(2) . ?
P1 O4 1.564(3) . ?
P2 O6 1.503(2) . ?
P2 O8 1.509(3) . ?
P2 O7 1.533(2) . ?
P2 O5 1.539(2) . ?
P3 O11 1.482(3) . ?
P3 O9 1.535(2) . ?
P3 O12 1.541(2) . ?
P3 O10 1.550(2) . ?
O1 Ga1 1.915(2) 2_656 ?
O6 Ga1 1.896(2) 2_657 ?
O8 Ga2 1.790(3) 2_647 ?
O9 Ga2 1.822(2) 1_655 ?
O10 Ga3 1.828(2) 2_757 ?
O11 Ga1 1.924(2) 1_655 ?
O13 C5 1.257(4) 2_556 ?
O14 C5 1.246(4) . ?
N1 C2A 1.352(12) . ?
N1 C4 1.370(14) 2_646 ?
N1 C3A 1.442(11) 2_646 ?
N1 C2 1.443(11) 2_556 ?
N1 C3 1.671(12) 2_646 ?
N1 C4A 1.677(13) 2_646 ?
C1 C1 0.967(19) 2_566 ?
C1 C2 1.079(14) . ?
C1 C2A 1.382(14) 1_565 ?
C1 C2 1.516(12) 2_566 ?
C1 C2A 1.539(15) 2_556 ?
C2 C2A 0.917(14) 2_556 ?
C2 N1 1.443(11) 2_556 ?
C2 C1 1.516(12) 2_566 ?
C2 C4A 2.021(15) 1_465 ?
C2A C2 0.917(14) 2_556 ?
C2A C1 1.382(14) 1_545 ?
C2A C1 1.539(15) 2_556 ?
C2A C3 1.793(16) 2_646 ?
C3 C3A 1.372(18) . ?
C3 N1 1.671(12) 2_646 ?
C3 C2A 1.793(16) 2_646 ?
C3A N1 1.442(11) 2_646 ?
C3A C4 1.60(3) . ?
C4 C4A 1.12(2) . ?
C4 N1 1.370(14) 2_646 ?
C4A N1 1.677(13) 2_646 ?
C4A C2 2.021(15) 1_645 ?
C5 O13 1.257(4) 2_556 ?
C5 C5 1.532(6) 2_556 ?

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
O3 Ga1 O6 103.87(12) . 2_657 ?
O3 Ga1 O1 95.82(10) . 2_656 ?
O6 Ga1 O1 91.17(10) 2_657 2_656 ?
O3 Ga1 O11 90.79(12) . 1_455 ?
O6 Ga1 O11 88.63(11) 2_657 1_455 ?
O1 Ga1 O11 173.23(11) 2_656 1_455 ?
O3 Ga1 O13 161.49(11) . . ?
O6 Ga1 O13 94.08(11) 2_657 . ?
O1 Ga1 O13 88.17(10) 2_656 . ?
O11 Ga1 O13 85.10(12) 1_455 . ?
O3 Ga1 O14 83.17(10) . . ?
O6 Ga1 O14 171.85(10) 2_657 . ?
O1 Ga1 O14 92.20(10) 2_656 . ?
O11 Ga1 O14 87.14(11) 1_455 . ?
O13 Ga1 O14 78.61(9) . . ?
O8 Ga2 O4 107.74(13) 2_647 . ?
O8 Ga2 O7 111.34(15) 2_647 . ?
O4 Ga2 O7 110.56(13) . . ?
O8 Ga2 O9 100.31(13) 2_647 1_455 ?
O4 Ga2 O9 116.82(12) . 1_455 ?
O7 Ga2 O9 109.63(11) . 1_455 ?
O2 Ga3 O5 113.92(11) . . ?
O2 Ga3 O10 101.01(11) . 2_757 ?
O5 Ga3 O10 117.41(10) . 2_757 ?
O2 Ga3 O12 110.74(11) . . ?
O5 Ga3 O12 104.31(11) . . ?
O10 Ga3 O12 109.54(11) 2_757 . ?
O3 P1 O1 113.12(13) . . ?
O3 P1 O2 108.46(14) . . ?
O1 P1 O2 110.84(14) . . ?
O3 P1 O4 110.33(15) . . ?
O1 P1 O4 106.31(13) . . ?
O2 P1 O4 107.65(14) . . ?
O6 P2 O8 109.09(18) . . ?
O6 P2 O7 108.52(15) . . ?
O8 P2 O7 110.36(19) . . ?
O6 P2 O5 114.12(14) . . ?
O8 P2 O5 105.60(15) . . ?
O7 P2 O5 109.12(14) . . ?
O11 P3 O9 111.92(16) . . ?
O11 P3 O12 112.36(16) . . ?
O9 P3 O12 106.60(13) . . ?
O11 P3 O10 109.31(14) . . ?
O9 P3 O10 109.07(13) . . ?
O12 P3 O10 107.43(13) . . ?
P1 O1 Ga1 133.51(14) . 2_656 ?
P1 O2 Ga3 135.70(16) . . ?
P1 O3 Ga1 162.00(17) . . ?
P1 O4 Ga2 130.58(16) . . ?
P2 O5 Ga3 138.73(15) . . ?
P2 O6 Ga1 145.80(16) . 2_657 ?
P2 O7 Ga2 135.79(18) . . ?
P2 O8 Ga2 163.6(2) . 2_647 ?
P3 O9 Ga2 135.69(16) . 1_655 ?
P3 O10 Ga3 127.94(14) . 2_757 ?
P3 O11 Ga1 159.31(19) . 1_655 ?
P3 O12 Ga3 123.39(14) . . ?
C5 O13 Ga1 114.4(2) 2_556 . ?
C5 O14 Ga1 112.5(2) . . ?
C2A N1 C4 149.1(13) . 2_646 ?
C2A N1 C3A 123.0(9) . 2_646 ?
C4 N1 C3A 69.3(11) 2_646 2_646 ?
C2A N1 C2 38.1(6) . 2_556 ?
C4 N1 C2 121.5(13) 2_646 2_556 ?
C3A N1 C2 158.6(9) 2_646 2_556 ?
C2A N1 C3 71.9(7) . 2_646 ?
C4 N1 C3 109.0(10) 2_646 2_646 ?
C3A N1 C3 51.7(7) 2_646 2_646 ?
C2 N1 C3 107.4(7) 2_556 2_646 ?
C2A N1 C4A 110.4(9) . 2_646 ?
C4 N1 C4A 41.5(10) 2_646 2_646 ?
C3A N1 C4A 105.9(7) 2_646 2_646 ?
C2 N1 C4A 80.4(6) 2_556 2_646 ?
C3 N1 C4A 121.5(7) 2_646 2_646 ?
C1 C1 C2 95.5(14) 2_566 . ?
C1 C1 C2A 79.7(12) 2_566 1_565 ?
C2 C1 C2A 166.0(14) . 1_565 ?
C1 C1 C2 45.1(9) 2_566 2_566 ?
C2 C1 C2 140.6(9) . 2_566 ?
C2A C1 C2 36.5(6) 1_565 2_566 ?
C1 C1 C2A 62.1(12) 2_566 2_556 ?
C2 C1 C2A 35.8(7) . 2_556 ?
C2A C1 C2A 141.8(8) 1_565 2_556 ?
C2 C1 C2A 106.1(8) 2_566 2_556 ?
C2A C2 C1 100.6(13) 2_556 . ?
C2A C2 N1 65.6(10) 2_556 2_556 ?
C1 C2 N1 153.7(11) . 2_556 ?
C2A C2 C1 63.7(10) 2_556 2_566 ?
C1 C2 C1 39.4(9) . 2_566 ?
N1 C2 C1 117.5(8) 2_556 2_566 ?
C2A C2 C4A 110.5(12) 2_556 1_465 ?
C1 C2 C4A 147.7(11) . 1_465 ?
N1 C2 C4A 54.9(5) 2_556 1_465 ?
C1 C2 C4A 172.4(9) 2_566 1_465 ?
C2 C2A N1 76.3(11) 2_556 . ?
C2 C2A C1 79.8(11) 2_556 1_545 ?
N1 C2A C1 135.5(12) . 1_545 ?
C2 C2A C1 43.6(9) 2_556 2_556 ?
N1 C2A C1 116.2(9) . 2_556 ?
C1 C2A C1 38.2(8) 1_545 2_556 ?
C2 C2A C3 133.5(13) 2_556 2_646 ?
N1 C2A C3 62.3(6) . 2_646 ?
C1 C2A C3 145.5(12) 1_545 2_646 ?
C1 C2A C3 176.1(12) 2_556 2_646 ?
C3A C3 N1 55.5(6) . 2_646 ?
C3A C3 C2A 100.9(9) . 2_646 ?
N1 C3 C2A 45.8(5) 2_646 2_646 ?
C3 C3A N1 72.8(8) . 2_646 ?
C3 C3A C4 113.1(11) . . ?
N1 C3A C4 53.2(7) 2_646 . ?
C4A C4 N1 84.1(12) . 2_646 ?
C4A C4 C3A 132.3(14) . . ?
N1 C4 C3A 57.5(9) 2_646 . ?
C4 C4A N1 54.4(10) . 2_646 ?
C4 C4A C2 98.8(12) . 1_645 ?
N1 C4A C2 44.8(4) 2_646 1_645 ?
O14 C5 O13 126.3(3) . 2_556 ?
O14 C5 C5 116.8(3) . 2_556 ?
O13 C5 C5 116.9(3) 2_556 2_556 ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.135