####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_khc481b
_database_code_depnum_ccdc_archive 'CCDC 1515372'

loop_
_journal_name_full                 'European Journal of Chemistry'
_journal_coden_ASTM                EJCUA9
_journal_volume                    8
_journal_issue                     2
_journal_year                      2017
_journal_page_first                101
_journal_page_last                 104

_audit_update_record             
;
2016-11-06 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cd Cl2 N6 O6, 2(N O3)'
_chemical_formula_sum            'C26 H28 Cd Cl2 N8 O12'
_chemical_formula_weight         827.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   7.7720(16)
_cell_length_b                   17.594(4)
_cell_length_c                   11.823(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.29(3)
_cell_angle_gamma                90.00
_cell_volume                     1603.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 0.15
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7674
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2810
_reflns_number_gt                1918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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^)+(0.0136P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     238
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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
Cd1 Cd 0.5000 0.5000 0.0000 0.01143(12) Uani 1 2 d S . .
Cl1 Cl 0.4053(2) 1.12611(8) 0.24274(10) 0.0256(3) Uani 1 1 d . . .
O1 O 0.7785(5) 0.5415(2) 0.0441(3) 0.0197(8) Uani 1 1 d D . .
O2 O 0.4853(5) 0.5117(2) 0.1925(2) 0.0188(9) Uani 1 1 d D . .
O3 O 0.1357(5) 0.86520(18) -0.1899(2) 0.0173(8) Uani 1 1 d . . .
O4 O 0.2560(5) 0.9046(2) 0.2419(3) 0.0218(8) Uani 1 1 d . . .
O5 O 0.5178(5) 0.90610(19) 0.1965(2) 0.0203(8) Uani 1 1 d . . .
O6 O 0.4717(5) 0.9386(2) 0.3668(2) 0.0235(9) Uani 1 1 d . . .
N1 N 0.4208(5) 0.6262(2) -0.0333(3) 0.0145(9) Uani 1 1 d . . .
N2 N 0.2879(6) 0.9092(2) -0.0272(3) 0.0138(9) Uani 1 1 d D . .
N3 N 0.2210(5) 0.98099(19) -0.0414(3) 0.0151(10) Uani 1 1 d . . .
N4 N 0.4132(6) 0.9162(2) 0.2677(3) 0.0161(10) Uani 1 1 d . . .
C1 C 0.4456(7) 0.6796(3) 0.0492(4) 0.0199(12) Uani 1 1 d . . .
H1 H 0.5021 0.6656 0.1222 0.024 Uiso 1 1 calc R . .
C2 C 0.3916(7) 0.7541(3) 0.0310(4) 0.0188(12) Uani 1 1 d . . .
H2 H 0.4136 0.7905 0.0904 0.023 Uiso 1 1 calc R . .
C3 C 0.3053(6) 0.7755(3) -0.0742(4) 0.0115(10) Uani 1 1 d . . .
C4 C 0.2803(6) 0.7202(3) -0.1579(4) 0.0145(11) Uani 1 1 d . . .
H4 H 0.2234 0.7324 -0.2316 0.017 Uiso 1 1 calc R . .
C5 C 0.3381(7) 0.6475(3) -0.1341(4) 0.0153(11) Uani 1 1 d . . .
H5 H 0.3181 0.6103 -0.1926 0.018 Uiso 1 1 calc R . .
C6 C 0.2336(7) 0.8535(3) -0.1028(3) 0.0123(10) Uani 1 1 d . . .
C7 C 0.2835(7) 1.0285(3) 0.0348(4) 0.0155(11) Uani 1 1 d . . .
H7 H 0.3691 1.0124 0.0946 0.019 Uiso 1 1 calc R . .
C8 C 0.2241(7) 1.1074(3) 0.0307(4) 0.0140(11) Uani 1 1 d . . .
C9 C 0.2734(7) 1.1578(3) 0.1202(4) 0.0167(11) Uani 1 1 d . . .
C10 C 0.2243(7) 1.2335(3) 0.1153(4) 0.0226(13) Uani 1 1 d . . .
H10 H 0.2632 1.2672 0.1759 0.027 Uiso 1 1 calc R . .
C11 C 0.1178(8) 1.2589(3) 0.0207(4) 0.0254(13) Uani 1 1 d . . .
H11 H 0.0821 1.3106 0.0168 0.030 Uiso 1 1 calc R . .
C12 C 0.0623(7) 1.2107(3) -0.0681(4) 0.0227(13) Uani 1 1 d . . .
H12 H -0.0113 1.2287 -0.1329 0.027 Uiso 1 1 calc R . .
C13 C 0.1150(7) 1.1360(3) -0.0618(4) 0.0174(11) Uani 1 1 d . . .
H13 H 0.0754 1.1028 -0.1229 0.021 Uiso 1 1 calc R . .
H1A H 0.821(6) 0.543(3) -0.014(3) 0.021 Uiso 1 1 d D . .
H2A H 0.533(7) 0.541(3) 0.247(4) 0.021 Uiso 1 1 d . . .
H1B H 0.845(7) 0.518(3) 0.082(4) 0.021 Uiso 1 1 d . . .
H2B H 0.410(5) 0.487(2) 0.216(4) 0.021 Uiso 1 1 d D . .
H2C H 0.351(6) 0.895(3) 0.029(3) 0.021 Uiso 1 1 d 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
Cd1 0.0136(3) 0.0070(2) 0.0133(2) -0.0002(3) 0.00000(17) 0.0015(4)
Cl1 0.0342(9) 0.0212(7) 0.0195(6) -0.0059(5) -0.0043(6) -0.0027(7)
O1 0.015(2) 0.023(2) 0.0204(18) 0.0030(15) -0.0010(15) 0.0030(17)
O2 0.026(2) 0.012(2) 0.0182(15) -0.0044(15) 0.0045(13) -0.0079(19)
O3 0.026(2) 0.0113(18) 0.0127(16) -0.0008(13) -0.0060(15) 0.0062(17)
O4 0.011(2) 0.018(2) 0.034(2) -0.0036(15) -0.0046(16) -0.0033(18)
O5 0.019(2) 0.030(2) 0.0119(16) -0.0007(14) 0.0038(14) 0.0084(18)
O6 0.026(2) 0.031(2) 0.0137(17) -0.0073(15) 0.0022(15) -0.0072(18)
N1 0.016(2) 0.010(2) 0.0170(19) -0.0002(16) 0.0002(16) 0.0040(19)
N2 0.018(3) 0.009(2) 0.013(2) 0.0013(16) -0.0026(17) 0.002(2)
N3 0.025(2) 0.003(3) 0.0173(19) -0.0002(15) 0.0027(17) 0.0016(17)
N4 0.026(3) 0.007(2) 0.015(2) -0.0012(16) -0.0004(19) 0.006(2)
C1 0.027(3) 0.012(3) 0.020(2) 0.003(2) -0.001(2) 0.004(2)
C2 0.031(3) 0.010(3) 0.015(2) -0.0019(19) 0.001(2) 0.008(2)
C3 0.012(3) 0.007(2) 0.016(2) 0.0011(18) 0.002(2) -0.002(2)
C4 0.010(3) 0.019(3) 0.014(2) 0.0013(19) 0.0005(19) 0.002(2)
C5 0.016(3) 0.012(3) 0.017(2) -0.0079(19) 0.000(2) 0.001(2)
C6 0.022(3) 0.008(2) 0.008(2) 0.0033(18) 0.005(2) -0.002(2)
C7 0.017(3) 0.015(3) 0.014(2) 0.0033(19) 0.000(2) -0.001(2)
C8 0.016(3) 0.009(3) 0.018(2) -0.0002(19) 0.005(2) -0.005(2)
C9 0.014(3) 0.015(3) 0.021(2) 0.000(2) 0.005(2) -0.002(2)
C10 0.026(4) 0.013(3) 0.030(3) -0.005(2) 0.008(2) -0.004(3)
C11 0.029(4) 0.009(3) 0.040(3) 0.004(2) 0.011(3) 0.004(3)
C12 0.027(4) 0.015(3) 0.026(3) 0.003(2) 0.004(2) 0.007(3)
C13 0.024(3) 0.014(3) 0.014(2) -0.0012(19) 0.002(2) 0.001(2)

_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
Cd1 O1 2.281(4) . ?
Cd1 O1 2.281(4) 3_665 ?
Cd1 O2 2.303(3) . ?
Cd1 O2 2.303(3) 3_665 ?
Cd1 N1 2.324(4) 3_665 ?
Cd1 N1 2.324(4) . ?
Cl1 C9 1.755(5) . ?
O1 H1A 0.805(19) . ?
O1 H1B 0.76(5) . ?
O2 H2A 0.87(5) . ?
O2 H2B 0.807(19) . ?
O3 C6 1.218(6) . ?
O4 N4 1.238(5) . ?
O5 N4 1.254(5) . ?
O6 N4 1.265(5) . ?
N1 C5 1.334(6) . ?
N1 C1 1.350(6) . ?
N2 C6 1.356(6) . ?
N2 N3 1.368(5) . ?
N2 H2C 0.82(2) . ?
N3 C7 1.279(6) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 C6 1.504(6) . ?
C4 C5 1.372(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.461(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.391(7) . ?
C8 C9 1.397(6) . ?
C9 C10 1.385(7) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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 Cd1 O1 180.0 . 3_665 ?
O1 Cd1 O2 84.83(13) . . ?
O1 Cd1 O2 95.17(13) 3_665 . ?
O1 Cd1 O2 95.17(13) . 3_665 ?
O1 Cd1 O2 84.83(13) 3_665 3_665 ?
O2 Cd1 O2 180.0 . 3_665 ?
O1 Cd1 N1 92.50(14) . 3_665 ?
O1 Cd1 N1 87.50(14) 3_665 3_665 ?
O2 Cd1 N1 87.91(12) . 3_665 ?
O2 Cd1 N1 92.09(12) 3_665 3_665 ?
O1 Cd1 N1 87.50(14) . . ?
O1 Cd1 N1 92.50(14) 3_665 . ?
O2 Cd1 N1 92.09(12) . . ?
O2 Cd1 N1 87.91(12) 3_665 . ?
N1 Cd1 N1 180.000(1) 3_665 . ?
Cd1 O1 H1A 107(4) . . ?
Cd1 O1 H1B 122(4) . . ?
H1A O1 H1B 101(5) . . ?
Cd1 O2 H2A 135(3) . . ?
Cd1 O2 H2B 115(3) . . ?
H2A O2 H2B 109(4) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Cd1 120.4(3) . . ?
C1 N1 Cd1 122.1(3) . . ?
C6 N2 N3 120.3(4) . . ?
C6 N2 H2C 114(4) . . ?
N3 N2 H2C 125(4) . . ?
C7 N3 N2 114.4(4) . . ?
O4 N4 O5 121.0(4) . . ?
O4 N4 O6 120.4(4) . . ?
O5 N4 O6 118.6(5) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 117.9(4) . . ?
C2 C3 C6 124.9(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O3 C6 N2 123.0(4) . . ?
O3 C6 C3 121.2(4) . . ?
N2 C6 C3 115.9(4) . . ?
N3 C7 C8 120.5(4) . . ?
N3 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C13 C8 C9 116.6(4) . . ?
C13 C8 C7 121.9(4) . . ?
C9 C8 C7 121.5(4) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 Cl1 118.0(4) . . ?
C8 C9 Cl1 119.9(4) . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 122.5(5) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 N1 C5 123.2(4) . . . . ?
O1 Cd1 N1 C5 -56.8(4) 3_665 . . . ?
O2 Cd1 N1 C5 -152.0(4) . . . . ?
O2 Cd1 N1 C5 28.0(4) 3_665 . . . ?
N1 Cd1 N1 C5 31(100) 3_665 . . . ?
O1 Cd1 N1 C1 -61.1(4) . . . . ?
O1 Cd1 N1 C1 118.9(4) 3_665 . . . ?
O2 Cd1 N1 C1 23.7(4) . . . . ?
O2 Cd1 N1 C1 -156.3(4) 3_665 . . . ?
N1 Cd1 N1 C1 -153(100) 3_665 . . . ?
C6 N2 N3 C7 -179.5(4) . . . . ?
C5 N1 C1 C2 -1.3(7) . . . . ?
Cd1 N1 C1 C2 -177.1(4) . . . . ?
N1 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C1 C2 C3 C6 177.2(5) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C6 C3 C4 C5 -177.7(4) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
Cd1 N1 C5 C4 176.8(4) . . . . ?
C3 C4 C5 N1 -0.8(8) . . . . ?
N3 N2 C6 O3 6.0(7) . . . . ?
N3 N2 C6 C3 -175.5(4) . . . . ?
C4 C3 C6 O3 10.5(7) . . . . ?
C2 C3 C6 O3 -168.0(5) . . . . ?
C4 C3 C6 N2 -168.1(4) . . . . ?
C2 C3 C6 N2 13.4(7) . . . . ?
N2 N3 C7 C8 -180.0(4) . . . . ?
N3 C7 C8 C13 -7.8(7) . . . . ?
N3 C7 C8 C9 171.7(4) . . . . ?
C13 C8 C9 C10 -3.3(7) . . . . ?
C7 C8 C9 C10 177.1(5) . . . . ?
C13 C8 C9 Cl1 178.0(4) . . . . ?
C7 C8 C9 Cl1 -1.6(6) . . . . ?
C8 C9 C10 C11 2.6(8) . . . . ?
Cl1 C9 C10 C11 -178.7(4) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C8 -0.7(8) . . . . ?
C9 C8 C13 C12 2.4(7) . . . . ?
C7 C8 C13 C12 -178.1(5) . . . . ?

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
O1 H1A O6 0.805(19) 1.97(2) 2.752(5) 166(5) 4_675
O1 H1B O6 0.76(5) 2.04(5) 2.763(5) 161(5) 2_645
O2 H2A O3 0.87(5) 1.94(5) 2.752(5) 155(4) 4_676
O2 H2B O4 0.807(19) 2.04(2) 2.835(5) 168(5) 2_545
N2 H2C O5 0.82(2) 2.23(3) 2.999(5) 156(5) .
C1 H1 O3 0.95 2.39 3.341(6) 177.2 4_676
C2 H2 O5 0.95 2.47 3.386(6) 161.2 .
C7 H7 O5 0.95 2.44 3.275(6) 147.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.105