#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501712
loop_
_publ_author_name
'Chatterjee, Tanmay'
'Sarma, Monima'
'Das, Samar K.'
_publ_section_title
;
 Supramolecular Architectures from Ammonium-Crown Ether Inclusion
 Complexes in Polyoxometalate Association: Synthesis, Structure, and
 Spectroscopy
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3149
_journal_paper_doi               10.1021/cg100292u
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'Mo6 O19,2(C2 H4 O2),2(N H4),2(C28 H40 O10)'
_chemical_formula_sum            'C60 H96 Mo6 N2 O43'
_chemical_formula_weight         2109.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4726(11)
_cell_length_b                   23.9302(16)
_cell_length_c                   12.1349(8)
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.50
_cell_volume                     3983.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.7786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+32.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3402
_reflns_number_total             3602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100292u_si_002.cif
_cod_data_source_block           NH4-DB30C10-Mo6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4501712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.7378(3) 0.7716(2) 0.8366(4) 0.0336(11) Uani 1 1 d . C .
C2 C 0.8361(4) 0.7742(3) 0.9391(5) 0.0552(18) Uani 1 1 d . . .
H2 H 0.8735 0.7409 0.9722 0.066 Uiso 1 1 calc R . .
C3 C 0.8789(4) 0.8252(3) 0.9923(6) 0.066(2) Uani 1 1 d . . .
H3 H 0.9462 0.8267 1.0611 0.080 Uiso 1 1 calc R . .
C4 C 0.8270(4) 0.8732(3) 0.9485(6) 0.0554(17) Uani 1 1 d . . .
H4 H 0.8576 0.9079 0.9878 0.066 Uiso 1 1 calc R . .
C5 C 0.7282(4) 0.8719(2) 0.8453(5) 0.0391(12) Uani 1 1 d . . .
H5 H 0.6918 0.9055 0.8129 0.047 Uiso 1 1 calc R . .
C6 C 0.6845(3) 0.8214(2) 0.7914(4) 0.0276(10) Uani 1 1 d . . .
C7 C 0.5219(3) 0.8471(2) 0.7109(5) 0.0320(11) Uani 1 1 d . . .
H7A H 0.5347 0.8877 0.7141 0.038 Uiso 1 1 calc R . .
H7B H 0.5322 0.8360 0.7964 0.038 Uiso 1 1 calc R . .
C8 C 0.4186(3) 0.83455(19) 0.5993(4) 0.0280(10) Uani 1 1 d . . .
H8A H 0.3739 0.8552 0.6152 0.034 Uiso 1 1 calc R . .
H8B H 0.4084 0.8489 0.5160 0.034 Uiso 1 1 calc R . .
C9 C 0.3910(6) 0.7522(3) 0.6862(8) 0.071(2) Uani 1 1 d . . .
H9A H 0.3498 0.7746 0.7055 0.085 Uiso 1 1 calc R . .
H9B H 0.4578 0.7509 0.7672 0.085 Uiso 1 1 calc R . .
C10 C 0.3515(5) 0.6952(3) 0.6471(10) 0.086(3) Uani 1 1 d . . .
H10A H 0.3409 0.6794 0.7137 0.103 Uiso 1 1 calc R . .
H10B H 0.2878 0.6963 0.5609 0.103 Uiso 1 1 calc R . .
C11 C 0.6209(5) 0.6070(3) 0.4110(6) 0.064(2) Uani 1 1 d . . .
H11A H 0.6781 0.6006 0.4057 0.077 Uiso 1 1 calc R . .
H11B H 0.5704 0.5794 0.3523 0.077 Uiso 1 1 calc R . .
C12 C 0.6493(5) 0.5971(2) 0.5440(7) 0.0524(15) Uani 1 1 d . . .
H12A H 0.6432 0.5563 0.5515 0.063 Uiso 1 1 calc R A 1
H12B H 0.7197 0.6059 0.6013 0.063 Uiso 1 1 calc R A 1
C13 C 0.6683(7) 0.6273(3) 0.7406(6) 0.097(3) Uani 1 1 d . . .
H13A H 0.7079 0.5927 0.7682 0.116 Uiso 1 1 calc R B 1
H13B H 0.6251 0.6234 0.7731 0.116 Uiso 1 1 calc R B 1
C14 C 0.7385(5) 0.6720(2) 0.8245(5) 0.0509(16) Uani 1 1 d . C .
H14A H 0.7610 0.6666 0.9182 0.061 Uiso 1 1 calc R . .
H14B H 0.7959 0.6712 0.8183 0.061 Uiso 1 1 calc R . .
C15 C 0.7457(13) 0.5000 0.2934(16) 0.130(6) Uani 1 2 d S . .
H15A H 0.7214 0.5379 0.2882 0.194 Uiso 0.50 1 calc PR . .
H15B H 0.7196 0.4747 0.3300 0.194 Uiso 0.50 1 calc PR . .
H15C H 0.7249 0.4874 0.2047 0.194 Uiso 0.50 1 calc PR . .
C16 C 0.8652(18) 0.5000 0.3895(19) 0.139(8) Uani 1 2 d S . .
H1N H 0.534(4) 0.741(3) 0.560(6) 0.044(17) Uiso 1 1 d . . .
H2N H 0.530(5) 0.699(3) 0.481(6) 0.054(19) Uiso 1 1 d . . .
Mo1 Mo 0.90165(4) 0.5000 0.77020(5) 0.02136(14) Uani 1 2 d S . .
Mo2 Mo 1.13779(4) 0.5000 0.99187(5) 0.02023(14) Uani 1 2 d S . .
Mo3 Mo 1.0000 0.40361(2) 1.0000 0.02047(14) Uani 1 2 d S . .
N1 N 0.5000 0.7206(3) 0.5000 0.0329(14) Uani 1 2 d S . .
O1 O 0.8254(3) 0.5000 0.6044(4) 0.0280(10) Uani 1 2 d S . .
O2 O 0.8083(3) 0.5000 0.8264(4) 0.0209(8) Uani 1 2 d S . .
O3 O 0.9156(2) 0.57824(12) 0.8148(3) 0.0225(6) Uani 1 1 d . . .
O4 O 1.0000 0.5000 1.0000 0.0162(11) Uani 1 4 d S . .
O5 O 1.2346(3) 0.5000 0.9794(4) 0.0250(9) Uani 1 2 d S . .
O6 O 1.1077(2) 0.42196(12) 0.9855(3) 0.0218(6) Uani 1 1 d . . .
O7 O 1.0000 0.33282(17) 1.0000 0.0255(9) Uani 1 2 d S . .
O8 O 1.0265(3) 0.5000 0.8022(4) 0.0240(9) Uani 1 2 d S . .
O9 O 0.6873(2) 0.72430(15) 0.7753(3) 0.0363(8) Uani 1 1 d . . .
O10 O 0.5870(2) 0.81676(13) 0.6897(3) 0.0250(7) Uani 1 1 d . . .
O11 O 0.3931(2) 0.77739(14) 0.5822(3) 0.0306(7) Uani 1 1 d . . .
O12 O 0.4158(2) 0.66134(14) 0.6371(3) 0.0346(8) Uani 1 1 d . . .
O13 O 0.6056(4) 0.6228(3) 0.6026(6) 0.0287(19) Uani 0.520(9) 1 d PU C 1
O14 O 0.9088(7) 0.4538(3) 0.4282(8) 0.131(3) Uani 1 1 d . . .
O13A O 0.6870(5) 0.6389(3) 0.6212(6) 0.029(2) Uani 0.480(9) 1 d PU C 2
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 C1 C2 125.6(5) . .
O9 C1 C6 115.8(4) . .
C2 C1 C6 118.6(5) . .
C3 C2 C1 119.8(6) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 121.3(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 120.0(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.3(5) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 O10 122.5(4) . .
C5 C6 C1 120.9(4) . .
O10 C6 C1 116.6(4) . .
O10 C7 C8 108.8(4) . .
O10 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
O10 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
O11 C8 C7 115.0(4) . .
O11 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
O11 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
O11 C9 C10 109.4(6) . .
O11 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
O11 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
O12 C10 C9 110.2(5) . .
O12 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
O12 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
O12 C11 C12 114.6(5) 2_656 .
O12 C11 H11A 108.6 2_656 .
C12 C11 H11A 108.6 . .
O12 C11 H11B 108.6 2_656 .
C12 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
O13A C12 O13 57.4(4) . .
O13A C12 C11 114.9(6) . .
O13 C12 C11 124.1(6) . .
O13A C12 H12A 137.7 . .
O13 C12 H12A 106.3 . .
C11 C12 H12A 106.3 . .
O13A C12 H12B 53.9 . .
O13 C12 H12B 106.3 . .
C11 C12 H12B 106.3 . .
H12A C12 H12B 106.4 . .
O13 C13 C14 130.6(7) . .
O13 C13 O13A 48.8(4) . .
C14 C13 O13A 91.6(7) . .
O13 C13 H13A 104.6 . .
C14 C13 H13A 104.6 . .
O13A C13 H13A 91.7 . .
O13 C13 H13B 104.6 . .
C14 C13 H13B 104.6 . .
O13A C13 H13B 152.0 . .
H13A C13 H13B 105.7 . .
O9 C14 C13 106.7(5) . .
O9 C14 H14A 110.4 . .
C13 C14 H14A 110.4 . .
O9 C14 H14B 110.4 . .
C13 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O14 C16 O14 123(2) 6_565 .
O14 C16 C15 118.5(11) 6_565 .
O14 C16 C15 118.5(11) . .
O1 Mo1 O8 104.8(2) . .
O1 Mo1 O3 103.30(8) . .
O8 Mo1 O3 89.70(9) . .
O1 Mo1 O3 103.30(9) . 6_565
O8 Mo1 O3 89.70(9) . 6_565
O3 Mo1 O3 152.63(17) . 6_565
O1 Mo1 O2 101.68(19) . .
O8 Mo1 O2 153.53(17) . .
O3 Mo1 O2 84.22(9) . .
O3 Mo1 O2 84.22(9) 6_565 .
O1 Mo1 O4 177.06(15) . .
O8 Mo1 O4 78.16(12) . .
O3 Mo1 O4 76.55(8) . .
O3 Mo1 O4 76.55(8) 6_565 .
O2 Mo1 O4 75.38(11) . .
O5 Mo2 O2 104.54(19) . 5_767
O5 Mo2 O6 103.46(8) . 6_565
O2 Mo2 O6 89.47(9) 5_767 6_565
O5 Mo2 O6 103.46(8) . .
O2 Mo2 O6 89.47(9) 5_767 .
O6 Mo2 O6 152.44(16) 6_565 .
O5 Mo2 O8 101.96(19) . .
O2 Mo2 O8 153.50(17) 5_767 .
O6 Mo2 O8 84.38(9) 6_565 .
O6 Mo2 O8 84.38(9) . .
O5 Mo2 O4 177.74(15) . .
O2 Mo2 O4 77.72(12) 5_767 .
O6 Mo2 O4 76.43(8) 6_565 .
O6 Mo2 O4 76.43(8) . .
O8 Mo2 O4 75.78(12) . .
O7 Mo3 O3 103.02(8) . 5_767
O7 Mo3 O3 103.02(9) . 6_565
O3 Mo3 O3 153.96(17) 5_767 6_565
O7 Mo3 O6 103.17(8) . .
O3 Mo3 O6 87.08(12) 5_767 .
O3 Mo3 O6 87.04(12) 6_565 .
O7 Mo3 O6 103.17(8) . 2_757
O3 Mo3 O6 87.04(12) 5_767 2_757
O3 Mo3 O6 87.08(12) 6_565 2_757
O6 Mo3 O6 153.66(17) . 2_757
O7 Mo3 O4 180.0 . .
O3 Mo3 O4 76.98(9) 5_767 .
O3 Mo3 O4 76.98(9) 6_565 .
O6 Mo3 O4 76.83(8) . .
O6 Mo3 O4 76.83(8) 2_757 .
H1N N1 H2N 115(6) . .
Mo2 O2 Mo1 116.77(19) 5_767 .
Mo3 O3 Mo1 116.32(14) 5_767 .
Mo3 O4 Mo3 180.0 5_767 .
Mo3 O4 Mo1 90.0 5_767 5_767
Mo3 O4 Mo1 90.0 . 5_767
Mo3 O4 Mo1 90.0 5_767 .
Mo3 O4 Mo1 90.0 . .
Mo1 O4 Mo1 180.00(3) 5_767 .
Mo3 O4 Mo2 90.000(1) 5_767 .
Mo3 O4 Mo2 90.0 . .
Mo1 O4 Mo2 90.138(18) 5_767 .
Mo1 O4 Mo2 89.863(18) . .
Mo3 O4 Mo2 90.002(1) 5_767 5_767
Mo3 O4 Mo2 90.0 . 5_767
Mo1 O4 Mo2 89.862(18) 5_767 5_767
Mo1 O4 Mo2 90.137(18) . 5_767
Mo2 O4 Mo2 180.0 . 5_767
Mo2 O6 Mo3 116.60(14) . .
Mo1 O8 Mo2 116.2(2) . .
C1 O9 C14 117.3(4) . .
C6 O10 C7 114.5(3) . .
C8 O11 C9 115.7(4) . .
C10 O12 C11 113.5(5) . 2_656
C12 O13 C13 113.2(6) . .
C12 O13A C13 105.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O9 1.357(6) .
C1 C2 1.395(7) .
C1 C6 1.398(7) .
C2 C3 1.379(10) .
C2 H2 0.9500 .
C3 C4 1.353(10) .
C3 H3 0.9500 .
C4 C5 1.401(7) .
C4 H4 0.9500 .
C5 C6 1.373(7) .
C5 H5 0.9500 .
C6 O10 1.386(5) .
C7 O10 1.432(5) .
C7 C8 1.506(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O11 1.412(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O11 1.415(7) .
C9 C10 1.474(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O12 1.390(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O12 1.416(7) 2_656
C11 C12 1.431(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O13A 1.272(9) .
C12 O13 1.402(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O13 1.403(8) .
C13 C14 1.488(10) .
C13 O13A 1.663(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O9 1.441(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.64(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 O14 1.259(13) 6_565
C16 O14 1.259(13) .
Mo1 O1 1.682(4) .
Mo1 O8 1.871(4) .
Mo1 O3 1.927(3) .
Mo1 O3 1.927(3) 6_565
Mo1 O2 1.998(4) .
Mo1 O4 2.3237(5) .
Mo2 O5 1.683(4) .
Mo2 O2 1.867(4) 5_767
Mo2 O6 1.923(3) 6_565
Mo2 O6 1.923(3) .
Mo2 O8 1.997(4) .
Mo2 O4 2.3258(5) .
Mo3 O7 1.694(4) .
Mo3 O3 1.927(3) 5_767
Mo3 O3 1.927(3) 6_565
Mo3 O6 1.927(3) .
Mo3 O6 1.927(3) 2_757
Mo3 O4 2.3066(5) .
N1 H1N 0.80(6) .
N1 H2N 0.83(6) .
O2 Mo2 1.867(4) 5_767
O3 Mo3 1.927(3) 5_767
O4 Mo3 2.3065(5) 5_767
O4 Mo1 2.3236(5) 5_767
O4 Mo2 2.3258(5) 5_767
O12 C11 1.416(7) 2_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O10 0.80(6) 2.23(6) 3.000(6) 162(6) .
C13 H13A O2 0.99 2.62 3.608(7) 176.6 .
C10 H10B O11 0.99 2.56 3.463(8) 151.3 7_566
