data_ys143

 

_audit_creation_method            'Bruker SHELXTL'

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          ?

_chemical_formula_sum

 'C13 H17 N O7'

_chemical_formula_weight          299.28

_chemical_absolute_configuration rm

 

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'

 

_symmetry_cell_setting            Monoclinic

_symmetry_space_group_name_H-M    P2(1)

 

loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

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

 

_cell_length_a                    7.6742(2)

_cell_length_b                    13.4254(3)

_cell_length_c                    13.2089(3)

_cell_angle_alpha                 90.00

_cell_angle_beta                  94.302(2)

_cell_angle_gamma                 90.00

_cell_volume                      1357.07(6)

_cell_formula_units_Z             4

_cell_measurement_temperature     100

_cell_measurement_reflns_used     4408

_cell_measurement_theta_min       2.98

_cell_measurement_theta_max       30.35

 

_exptl_crystal_description        plate

_exptl_crystal_colour             colorless

_exptl_crystal_size_max           0.09

_exptl_crystal_size_mid           0.09

_exptl_crystal_size_min           0.04

_exptl_crystal_density_meas       'not measured'

_exptl_crystal_density_diffrn     1.465

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              632

_exptl_absorpt_coefficient_mu     0.120

_exptl_absorpt_correction_type    'multi-scan'

_exptl_absorpt_correction_T_min   0.9894

_exptl_absorpt_correction_T_max   0.9955

_exptl_absorpt_process_details    'SADABS, Sheldrick, 1997'

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       373(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   'Bruker Apex2 CCD area detector'

_diffrn_measurement_method        'phi and omega scans'

_diffrn_reflns_number             18744

_diffrn_reflns_av_R_equivalents   0.0653

_diffrn_reflns_av_sigmaI/netI     0.0894

_diffrn_reflns_limit_h_min        -10

_diffrn_reflns_limit_h_max        10

_diffrn_reflns_limit_k_min        -19

_diffrn_reflns_limit_k_max        17

_diffrn_reflns_limit_l_min        -8

_diffrn_reflns_limit_l_max        18

_diffrn_reflns_theta_min          2.17

_diffrn_reflns_theta_max          30.50

_reflns_number_total              7871

_reflns_number_gt                 5400

_reflns_threshold_expression      >2sigma(I)

 

_computing_data_collection        'Bruker SMART'

_computing_cell_refinement        'Bruker SMART'

_computing_data_reduction         'Bruker SAINT'

_computing_structure_solution    'Bruker SHELXTL'

_computing_structure_refinement   'Bruker SHELXTL'

_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^)+(0.1000P)^2^+0.0000P] 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_number_reflns          7871

_refine_ls_number_parameters      379

_refine_ls_number_restraints      1

_refine_ls_R_factor_all           0.0929

_refine_ls_R_factor_gt            0.0545

_refine_ls_wR_factor_ref          0.1590

_refine_ls_wR_factor_gt           0.1298

_refine_ls_goodness_of_fit_ref    0.855

_refine_ls_restrained_S_all       0.855

_refine_ls_shift/su_max           0.003

_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

N1 N -0.3182(3) 0.08606(18) 0.34363(17) 0.0155(5) Uani 1 1 d . . .

O1 O 0.0944(2) -0.00277(15) 0.41814(14) 0.0159(4) Uani 1 1 d . . .

O2 O 0.2894(3) 0.15445(15) 0.65805(15) 0.0183(4) Uani 1 1 d . . .

O3 O 0.4190(2) 0.04577(14) 0.55214(14) 0.0164(4) Uani 1 1 d . . .

O4 O 0.0580(3) 0.22357(16) 0.50677(17) 0.0274(5) Uani 1 1 d . . .

O5 O -0.1554(2) 0.00826(15) 0.51053(13) 0.0157(4) Uani 1 1 d . . .

O6 O -0.5066(3) -0.04919(16) 0.33062(15) 0.0209(4) Uani 1 1 d . . .

O7 O -0.3609(3) 0.24130(18) 0.28124(17) 0.0315(5) Uani 1 1 d . . .

C1 C -0.0391(3) 0.0601(2) 0.4523(2) 0.0153(5) Uani 1 1 d . . .

C2 C 0.1802(4) -0.0630(2) 0.4972(2) 0.0171(5) Uani 1 1 d . . .

H2A H 0.2688 -0.1035 0.4685 0.021 Uiso 1 1 calc R . .

H2B H 0.0952 -0.1077 0.5237 0.021 Uiso 1 1 calc R . .

C3 C 0.2645(3) -0.0020(2) 0.58335(19) 0.0155(5) Uani 1 1 d . . .

H3A H 0.2941 -0.0448 0.6423 0.019 Uiso 1 1 calc R . .

C4 C 0.1598(3) 0.0887(2) 0.6152(2) 0.0156(5) Uani 1 1 d . . .

H4A H 0.0803 0.0693 0.6664 0.019 Uiso 1 1 calc R . .

C5 C 0.0569(4) 0.1356(2) 0.5237(2) 0.0158(5) Uani 1 1 d . . .

C6 C 0.4569(4) 0.1249(2) 0.6231(2) 0.0162(5) Uani 1 1 d . . .

C7 C 0.5729(4) 0.0888(2) 0.7135(2) 0.0221(6) Uani 1 1 d . . .

H7A H 0.5174 0.0340 0.7450 0.033 Uiso 1 1 calc R . .

H7B H 0.5916 0.1420 0.7616 0.033 Uiso 1 1 calc R . .

H7C H 0.6831 0.0674 0.6913 0.033 Uiso 1 1 calc R . .

C8 C 0.5352(4) 0.2105(2) 0.5676(2) 0.0196(6) Uani 1 1 d . . .

H8A H 0.4566 0.2299 0.5111 0.029 Uiso 1 1 calc R . .

H8B H 0.6446 0.1901 0.5435 0.029 Uiso 1 1 calc R . .

H8C H 0.5542 0.2659 0.6131 0.029 Uiso 1 1 calc R . .

C9 C -0.1308(4) 0.1084(2) 0.3574(2) 0.0206(6) Uani 1 1 d . . .

H9A H -0.1156 0.1801 0.3619 0.025 Uiso 1 1 calc R . .

H9B H -0.0750 0.0856 0.2981 0.025 Uiso 1 1 calc R . .

C10 C -0.3751(3) -0.0094(2) 0.3679(2) 0.0162(5) Uani 1 1 d . . .

C11 C -0.2590(4) -0.0610(2) 0.4491(2) 0.0170(5) Uani 1 1 d . . .

H11A H -0.3309 -0.0994 0.4921 0.020 Uiso 1 1 calc R . .

H11B H -0.1822 -0.1069 0.4172 0.020 Uiso 1 1 calc R . .

C12 C -0.4248(4) 0.1611(2) 0.2989(2) 0.0215(6) Uani 1 1 d . . .

C13 C -0.6167(4) 0.1395(3) 0.2760(3) 0.0357(8) Uani 1 1 d . . .

H13A H -0.6733 0.1970 0.2453 0.053 Uiso 1 1 calc R . .

H13B H -0.6687 0.1237 0.3379 0.053 Uiso 1 1 calc R . .

H13C H -0.6303 0.0841 0.2302 0.053 Uiso 1 1 calc R . .

N1A N -0.8060(3) -0.15669(17) -0.10542(17) 0.0148(4) Uani 1 1 d . . .

O1A O -0.3994(2) -0.24484(14) -0.04601(14) 0.0161(4) Uani 1 1 d . . .

O2A O -0.1819(3) -0.11680(16) 0.20880(14) 0.0188(4) Uani 1 1 d . . .

O3A O -0.0648(2) -0.20679(15) 0.08322(14) 0.0157(4) Uani 1 1 d . . .

O4A O -0.4290(3) -0.03100(16) 0.07636(16) 0.0244(5) Uani 1 1 d . . .

O5A O -0.6388(2) -0.24605(14) 0.05450(15) 0.0177(4) Uani 1 1 d . . .

O6A O -0.9803(3) -0.29512(16) -0.13463(16) 0.0236(5) Uani 1 1 d . . .

O7A O -0.8565(3) -0.00298(17) -0.16873(17) 0.0278(5) Uani 1 1 d . . .

C1A C -0.5250(4) -0.1868(2) 0.0007(2) 0.0152(5) Uani 1 1 d . . .

C2A C -0.3051(4) -0.3127(2) 0.0232(2) 0.0170(5) Uani 1 1 d . . .

H2AA H -0.2197 -0.3486 -0.0133 0.020 Uiso 1 1 calc R . .

H2AB H -0.3865 -0.3611 0.0470 0.020 Uiso 1 1 calc R . .

C3A C -0.2127(3) -0.2617(2) 0.1135(2) 0.0164(5) Uani 1 1 d . . .

H3AA H -0.1748 -0.3111 0.1652 0.020 Uiso 1 1 calc R . .

C4A C -0.3134(4) -0.1779(2) 0.1614(2) 0.0163(5) Uani 1 1 d . . .

H4AA H -0.3869 -0.2052 0.2123 0.020 Uiso 1 1 calc R . .

C5A C -0.4256(4) -0.1203(2) 0.0808(2) 0.0161(5) Uani 1 1 d . . .

C6A C -0.0190(4) -0.1392(2) 0.1643(2) 0.0162(5) Uani 1 1 d . . .

C7A C 0.0528(4) -0.0455(2) 0.1198(2) 0.0240(6) Uani 1 1 d . . .

H7AA H -0.0313 -0.0188 0.0696 0.036 Uiso 1 1 calc R . .

H7AB H 0.1589 -0.0608 0.0889 0.036 Uiso 1 1 calc R . .

H7AC H 0.0766 0.0027 0.1728 0.036 Uiso 1 1 calc R . .

C8A C 0.1054(4) -0.1867(3) 0.2446(2) 0.0252(7) Uani 1 1 d . . .

H8AA H 0.0529 -0.2456 0.2700 0.038 Uiso 1 1 calc R . .

H8AB H 0.1301 -0.1405 0.2993 0.038 Uiso 1 1 calc R . .

H8AC H 0.2122 -0.2041 0.2154 0.038 Uiso 1 1 calc R . .

C9A C -0.6237(4) -0.1258(2) -0.0832(2) 0.0195(6) Uani 1 1 d . . .

H9AA H -0.6216 -0.0563 -0.0633 0.023 Uiso 1 1 calc R . .

H9AB H -0.5629 -0.1315 -0.1447 0.023 Uiso 1 1 calc R . .

C10A C -0.8556(4) -0.2554(2) -0.0905(2) 0.0174(5) Uani 1 1 d . . .

C11A C -0.7403(4) -0.3113(2) -0.0127(2) 0.0207(6) Uani 1 1 d . . .

H11C H -0.8125 -0.3533 0.0268 0.025 Uiso 1 1 calc R . .

H11D H -0.6621 -0.3542 -0.0473 0.025 Uiso 1 1 calc R . .

C12A C -0.9162(4) -0.0842(2) -0.1515(2) 0.0243(7) Uani 1 1 d . . .

C13A C -1.1048(5) -0.1069(3) -0.1744(4) 0.0513(13) Uani 1 1 d . . .

H13D H -1.1621 -0.0504 -0.2066 0.077 Uiso 1 1 calc R . .

H13E H -1.1573 -0.1216 -0.1124 0.077 Uiso 1 1 calc R . .

H13F H -1.1168 -0.1634 -0.2189 0.077 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

N1 0.0119(11) 0.0185(12) 0.0158(11) -0.0013(9) -0.0019(8) -0.0029(9)

O1 0.0130(9) 0.0186(10) 0.0161(9) -0.0039(8) 0.0006(7) -0.0004(7)

O2 0.0139(10) 0.0208(11) 0.0202(9) -0.0088(8) 0.0006(7) -0.0009(8)

O3 0.0149(9) 0.0149(10) 0.0196(9) -0.0027(8) 0.0029(7) -0.0028(8)

O4 0.0304(12) 0.0138(11) 0.0368(12) -0.0009(9) -0.0063(9) 0.0027(9)

O5 0.0152(9) 0.0158(10) 0.0159(9) 0.0014(7) -0.0009(7) -0.0029(7)

O6 0.0176(10) 0.0235(12) 0.0216(10) -0.0055(8) 0.0005(8) -0.0041(8)

O7 0.0292(12) 0.0287(13) 0.0362(13) 0.0149(10) 0.0008(9) 0.0040(10)

C1 0.0138(12) 0.0140(13) 0.0180(12) 0.0021(10) 0.0020(9) -0.0007(10)

C2 0.0161(13) 0.0120(13) 0.0226(13) -0.0021(10) -0.0026(10) 0.0021(10)

C3 0.0152(13) 0.0142(13) 0.0168(12) 0.0022(10) -0.0020(9) 0.0019(10)

C4 0.0132(12) 0.0161(13) 0.0174(12) -0.0031(10) 0.0003(9) -0.0028(10)

C5 0.0143(13) 0.0153(13) 0.0179(12) -0.0048(10) 0.0021(9) 0.0020(10)

C6 0.0157(13) 0.0147(13) 0.0177(12) -0.0040(10) -0.0016(10) 0.0006(10)

C7 0.0203(14) 0.0236(16) 0.0215(14) -0.0005(12) -0.0048(11) -0.0008(12)

C8 0.0195(14) 0.0203(15) 0.0190(13) -0.0040(11) 0.0017(10) -0.0011(11)

C9 0.0137(13) 0.0253(17) 0.0222(14) 0.0062(11) -0.0014(10) -0.0020(11)

C10 0.0139(12) 0.0169(14) 0.0181(12) -0.0023(10) 0.0039(9) 0.0016(10)

C11 0.0161(13) 0.0111(13) 0.0234(13) 0.0006(10) -0.0004(10) -0.0013(10)

C12 0.0195(14) 0.0259(16) 0.0197(13) 0.0080(12) 0.0042(11) 0.0024(12)

C13 0.0155(15) 0.043(2) 0.048(2) 0.0212(17) -0.0032(14) 0.0018(14)

N1A 0.0137(11) 0.0136(11) 0.0167(11) -0.0009(8) -0.0015(8) -0.0038(9)

O1A 0.0155(9) 0.0150(10) 0.0179(9) -0.0021(7) 0.0012(7) 0.0014(7)

O2A 0.0152(9) 0.0220(11) 0.0192(9) -0.0081(8) 0.0020(7) 0.0010(8)

O3A 0.0161(10) 0.0164(10) 0.0144(9) -0.0034(7) 0.0004(7) -0.0015(7)

O4A 0.0289(12) 0.0153(11) 0.0284(11) -0.0002(8) -0.0024(9) -0.0019(9)

O5A 0.0169(9) 0.0146(10) 0.0217(9) 0.0025(8) 0.0021(7) -0.0032(8)

O6A 0.0223(11) 0.0259(12) 0.0232(10) -0.0094(9) 0.0051(8) -0.0101(9)

O7A 0.0285(12) 0.0246(12) 0.0292(11) 0.0128(9) -0.0046(9) -0.0016(10)

C1A 0.0164(13) 0.0111(13) 0.0184(12) 0.0005(10) 0.0031(10) 0.0004(10)

C2A 0.0162(13) 0.0128(13) 0.0221(13) -0.0024(10) 0.0019(10) 0.0002(10)

C3A 0.0177(13) 0.0152(14) 0.0163(12) 0.0003(10) 0.0011(10) 0.0015(10)

C4A 0.0161(13) 0.0164(14) 0.0163(12) -0.0010(10) 0.0015(10) -0.0010(10)

C5A 0.0144(13) 0.0149(13) 0.0199(13) -0.0018(10) 0.0060(9) -0.0026(10)

C6A 0.0162(13) 0.0162(14) 0.0161(12) -0.0058(10) 0.0006(9) 0.0007(10)

C7A 0.0266(16) 0.0186(15) 0.0277(15) -0.0094(12) 0.0070(12) -0.0038(12)

C8A 0.0241(16) 0.0315(18) 0.0191(14) -0.0024(12) -0.0034(11) 0.0106(13)

C9A 0.0181(13) 0.0139(13) 0.0259(14) 0.0041(11) -0.0028(11) -0.0040(11)

C10A 0.0179(13) 0.0160(14) 0.0190(13) -0.0042(11) 0.0065(10) -0.0014(11)

C11A 0.0180(14) 0.0120(13) 0.0320(16) 0.0024(11) 0.0016(11) -0.0017(11)

C12A 0.0239(16) 0.0289(17) 0.0198(14) 0.0110(12) -0.0013(11) -0.0028(13)

C13A 0.0239(19) 0.050(3) 0.077(3) 0.040(2) -0.0188(19) -0.0109(17)

 

_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

N1 C10 1.399(4) . ?

N1 C12 1.401(4) . ?

N1 C9 1.467(3) . ?

O1 C1 1.427(3) . ?

O1 C2 1.441(3) . ?

O2 C4 1.416(3) . ?

O2 C6 1.453(3) . ?

O3 C6 1.432(3) . ?

O3 C3 1.436(3) . ?

O4 C5 1.203(4) . ?

O5 C1 1.405(3) . ?

O5 C11 1.435(3) . ?

O6 C10 1.213(3) . ?

O7 C12 1.213(4) . ?

C1 C5 1.534(4) . ?

C1 C9 1.534(4) . ?

C2 C3 1.508(4) . ?

C3 C4 1.535(4) . ?

C4 C5 1.528(4) . ?

C6 C8 1.511(4) . ?

C6 C7 1.515(4) . ?

C10 C11 1.510(4) . ?

C12 C13 1.509(4) . ?

N1A C10A 1.397(4) . ?

N1A C12A 1.399(4) . ?

N1A C9A 1.468(3) . ?

O1A C1A 1.416(3) . ?

O1A C2A 1.446(3) . ?

O2A C4A 1.410(3) . ?

O2A C6A 1.452(3) . ?

O3A C6A 1.428(3) . ?

O3A C3A 1.435(3) . ?

O4A C5A 1.200(3) . ?

O5A C1A 1.412(3) . ?

O5A C11A 1.435(3) . ?

O6A C10A 1.207(3) . ?

O7A C12A 1.211(4) . ?

C1A C9A 1.531(4) . ?

C1A C5A 1.543(4) . ?

C2A C3A 1.506(4) . ?

C3A C4A 1.529(4) . ?

C4A C5A 1.528(4) . ?

C6A C7A 1.509(4) . ?

C6A C8A 1.514(4) . ?

C10A C11A 1.505(4) . ?

C12A C13A 1.488(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

C10 N1 C12 125.0(2) . . ?

C10 N1 C9 118.6(2) . . ?

C12 N1 C9 116.2(2) . . ?

C1 O1 C2 113.7(2) . . ?

C4 O2 C6 108.29(19) . . ?

C6 O3 C3 105.97(19) . . ?

C1 O5 C11 111.05(19) . . ?

O5 C1 O1 112.3(2) . . ?

O5 C1 C5 106.6(2) . . ?

O1 C1 C5 105.2(2) . . ?

O5 C1 C9 112.7(2) . . ?

O1 C1 C9 106.7(2) . . ?

C5 C1 C9 113.1(2) . . ?

O1 C2 C3 112.9(2) . . ?

O3 C3 C2 110.1(2) . . ?

O3 C3 C4 100.6(2) . . ?

C2 C3 C4 115.7(2) . . ?

O2 C4 C5 111.4(2) . . ?

O2 C4 C3 103.8(2) . . ?

C5 C4 C3 111.1(2) . . ?

O4 C5 C4 122.7(3) . . ?

O4 C5 C1 123.0(2) . . ?

C4 C5 C1 114.2(2) . . ?

O3 C6 O2 105.7(2) . . ?

O3 C6 C8 108.4(2) . . ?

O2 C6 C8 109.9(2) . . ?

O3 C6 C7 110.9(2) . . ?

O2 C6 C7 108.5(2) . . ?

C8 C6 C7 113.2(2) . . ?

N1 C9 C1 113.6(2) . . ?

O6 C10 N1 125.1(3) . . ?

O6 C10 C11 121.0(3) . . ?

N1 C10 C11 113.9(2) . . ?

O5 C11 C10 112.1(2) . . ?

O7 C12 N1 119.2(3) . . ?

O7 C12 C13 122.3(3) . . ?

N1 C12 C13 118.5(3) . . ?

C10A N1A C12A 124.0(2) . . ?

C10A N1A C9A 120.3(2) . . ?

C12A N1A C9A 115.3(2) . . ?

C1A O1A C2A 113.3(2) . . ?

C4A O2A C6A 108.02(19) . . ?

C6A O3A C3A 105.87(19) . . ?

C1A O5A C11A 111.1(2) . . ?

O5A C1A O1A 112.1(2) . . ?

O5A C1A C9A 112.0(2) . . ?

O1A C1A C9A 107.2(2) . . ?

O5A C1A C5A 105.8(2) . . ?

O1A C1A C5A 107.5(2) . . ?

C9A C1A C5A 112.3(2) . . ?

O1A C2A C3A 113.4(2) . . ?

O3A C3A C2A 110.4(2) . . ?

O3A C3A C4A 99.9(2) . . ?

C2A C3A C4A 116.1(2) . . ?

O2A C4A C5A 111.2(2) . . ?

O2A C4A C3A 104.2(2) . . ?

C5A C4A C3A 111.1(2) . . ?

O4A C5A C4A 123.3(3) . . ?

O4A C5A C1A 122.4(3) . . ?

C4A C5A C1A 114.1(2) . . ?

O3A C6A O2A 105.3(2) . . ?

O3A C6A C7A 108.4(2) . . ?

O2A C6A C7A 109.6(2) . . ?

O3A C6A C8A 111.4(2) . . ?

O2A C6A C8A 108.7(2) . . ?

C7A C6A C8A 113.2(2) . . ?

N1A C9A C1A 114.0(2) . . ?

O6A C10A N1A 124.4(3) . . ?

O6A C10A C11A 120.9(3) . . ?

N1A C10A C11A 114.6(2) . . ?

O5A C11A C10A 112.5(2) . . ?

O7A C12A N1A 118.9(3) . . ?

O7A C12A C13A 121.5(3) . . ?

N1A C12A C13A 119.5(3) . . ?

 

_diffrn_measured_fraction_theta_max    0.999

_diffrn_reflns_theta_full              30.50

_diffrn_measured_fraction_theta_full   0.999

_refine_diff_density_max    0.315

_refine_diff_density_min   -0.256

_refine_diff_density_rms    0.061