#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/14/2231459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231459
loop_
_publ_author_name
'Danish, Muhammad'
'Tahir, M. Nawaz'
'Ahmad, Nazir'
'Nisa, Mehwish'
'Saleem, Iram'
_publ_section_title
;
 catena-Poly[(diaquastrontium)-bis(μ-2-methyl-3,5-dinitrobenzoato)]
;
_journal_coeditor_code           DN2710
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1302
_journal_paper_doi               10.1107/S1600536811033769
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr (C8 H5 N2 O6)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H14 N4 O14 Sr'
_chemical_formula_sum            'C16 H14 N4 O14 Sr'
_chemical_formula_weight         573.93
_chemical_name_systematic
;
catena-Poly[(diaquastrontium)-bis(μ-2-methyl-3,5-dinitrobenzoato)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.805(2)
_cell_angle_beta                 104.5660(10)
_cell_angle_gamma                98.9710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0901(3)
_cell_length_b                   11.2278(4)
_cell_length_c                   12.1356(4)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.40
_cell_volume                     1047.40(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15464
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0229
_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)+(0.0257P)²+0.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3510
_reflns_number_total             3772
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2710.cif
_cod_data_source_block           I
_cod_database_code               2231459
_cod_database_fobs_code          2231459
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr1 0.72765(2) 0.986811(16) -0.047948(15) 0.02298(7) Uani d . 1 1 . .
O O1 0.96083(17) 0.87808(12) -0.07659(12) 0.0289(3) Uani d . 1 1 . .
O O2 1.19523(18) 0.82697(13) -0.11206(14) 0.0399(4) Uani d . 1 1 . .
O O3 1.0217(2) 0.39981(18) -0.37222(17) 0.0590(5) Uani d . 1 1 . .
O O4 0.7722(2) 0.30089(14) -0.36998(14) 0.0498(4) Uani d . 1 1 . .
O O5 0.6074(3) 0.35628(17) -0.02052(16) 0.0604(5) Uani d . 1 1 . .
O O6 0.7182(3) 0.51857(17) 0.09429(16) 0.0564(5) Uani d . 1 1 . .
O O7 0.78838(19) 0.86007(14) 0.12407(13) 0.0366(4) Uani d . 1 1 . .
O O8 0.54635(17) 0.92959(13) 0.11675(12) 0.0301(3) Uani d . 1 1 . .
O O11 0.6636(2) 0.48897(15) 0.47733(15) 0.0513(4) Uani d . 1 1 . .
O O12 0.5324(2) 0.46369(14) 0.29680(16) 0.0502(4) Uani d . 1 1 . .
O O13 0.5123(2) 0.80020(14) -0.15670(14) 0.0426(4) Uani d . 1 1 . .
H H13A 0.4157 0.7935 -0.1412 0.064 Uiso d R 1 1 . .
H H13B 0.5229 0.7316 -0.1843 0.064 Uiso d R 1 1 . .
O O14 0.85434(19) 1.13859(13) -0.16994(12) 0.0340(3) Uani d . 1 1 . .
H H14A 0.8052 1.1270 -0.2404 0.051 Uiso d R 1 1 . .
H H14B 0.9622 1.1428 -0.1606 0.051 Uiso d R 1 1 . .
N N1 0.8935(2) 0.38576(16) -0.33600(15) 0.0349(4) Uani d . 1 1 . .
N N2 0.6966(2) 0.45654(17) 0.00406(16) 0.0351(4) Uani d . 1 1 . .
N N4 0.6078(2) 0.52745(16) 0.38607(17) 0.0342(4) Uani d . 1 1 . .
C C1 1.0404(2) 0.80212(17) -0.11064(16) 0.0241(4) Uani d . 1 1 . .
C C2 0.9477(2) 0.67147(17) -0.14085(17) 0.0243(4) Uani d . 1 1 . .
C C3 0.9620(2) 0.59680(18) -0.23461(17) 0.0262(4) Uani d . 1 1 . .
C C4 0.8839(2) 0.47495(18) -0.24354(17) 0.0273(4) Uani d . 1 1 . .
C C5 0.7966(3) 0.42722(18) -0.16779(17) 0.0291(4) Uani d . 1 1 . .
H H5 0.7468 0.3455 -0.1767 0.035 Uiso calc R 1 1 . .
C C6 0.7863(2) 0.50508(18) -0.07884(17) 0.0268(4) Uani d . 1 1 . .
C C7 0.8586(2) 0.62640(18) -0.06419(17) 0.0268(4) Uani d . 1 1 . .
H H7 0.8479 0.6774 -0.0038 0.032 Uiso calc R 1 1 . .
C C8 1.0495(3) 0.6486(2) -0.32047(19) 0.0379(5) Uani d . 1 1 . .
H H8A 1.1671 0.6349 -0.3025 0.057 Uiso calc R 1 1 . .
H H8B 1.0492 0.7342 -0.3181 0.057 Uiso calc R 1 1 . .
H H8C 0.9884 0.6098 -0.3958 0.057 Uiso calc R 1 1 . .
C C9 0.6666(2) 0.87760(17) 0.16507(16) 0.0239(4) Uani d . 1 1 . .
C C10 0.6641(2) 0.83052(18) 0.27888(17) 0.0247(4) Uani d . 1 1 . .
C C11 0.6965(3) 0.91066(19) 0.37863(18) 0.0304(5) Uani d . 1 1 . .
C C12 0.6916(3) 0.8561(2) 0.47864(18) 0.0337(5) Uani d . 1 1 A .
C C13 0.6623(3) 0.7325(2) 0.48350(18) 0.0326(5) Uani d . 1 1 . .
H H13 0.6617 0.7000 0.5520 0.039 Uiso calc R 1 1 . .
C C14 0.6341(2) 0.65978(18) 0.38341(18) 0.0281(4) Uani d . 1 1 . .
C C15 0.6343(2) 0.70593(18) 0.28119(17) 0.0270(4) Uani d . 1 1 . .
H H15 0.6146 0.6541 0.2144 0.032 Uiso calc R 1 1 . .
C C16 0.7417(4) 1.0448(2) 0.3741(2) 0.0480(6) Uani d . 1 1 . .
H H16A 0.7830 1.0591 0.3077 0.072 Uiso calc R 1 1 . .
H H16B 0.8307 1.0803 0.4418 0.072 Uiso calc R 1 1 . .
H H16C 0.6405 1.0808 0.3698 0.072 Uiso calc R 1 1 . .
N N3 0.7184(3) 0.92991(19) 0.58829(17) 0.0518(6) Uani d D 1 1 . .
O O9A 0.6735(16) 0.9065(10) 0.6628(9) 0.0593(9) Uani d PD 0.22 1 A 1
O O10A 0.8550(14) 1.0269(8) 0.6060(7) 0.0593(9) Uani d PD 0.22 1 A 1
O O9B 0.7307(8) 0.8739(6) 0.6789(5) 0.0593(9) Uani d PD 0.46 1 A 2
O O10B 0.6867(14) 1.0348(8) 0.5829(6) 0.0593(9) Uani d PD 0.46 1 A 2
O O9C 0.8018(12) 0.8929(8) 0.6697(7) 0.0593(9) Uani d P 0.32 1 A 3
O O10C 0.652(2) 1.0180(12) 0.5977(9) 0.0593(9) Uani d P 0.32 1 A 3
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'
Sr Sr -1.5307 3.2498 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Sr1 O8 . 2_675 153.44(5)
O1 Sr1 O13 . . 86.98(5)
O8 Sr1 O13 2_675 . 77.46(5)
O1 Sr1 O14 . . 83.09(5)
O8 Sr1 O14 2_675 . 84.89(4)
O13 Sr1 O14 . . 116.73(5)
O1 Sr1 O7 . . 75.24(4)
O8 Sr1 O7 2_675 . 124.33(4)
O13 Sr1 O7 . . 86.64(5)
O14 Sr1 O7 . . 147.29(5)
O1 Sr1 O2 . 2_775 119.29(4)
O8 Sr1 O2 2_675 2_775 83.09(5)
O13 Sr1 O2 . 2_775 148.57(5)
O14 Sr1 O2 . 2_775 85.42(5)
O7 Sr1 O2 . 2_775 84.22(5)
O1 Sr1 O1 . 2_775 72.29(5)
O8 Sr1 O1 2_675 2_775 124.54(4)
O13 Sr1 O1 . 2_775 157.99(5)
O14 Sr1 O1 . 2_775 68.99(4)
O7 Sr1 O1 . 2_775 81.10(5)
O2 Sr1 O1 2_775 2_775 48.12(4)
O1 Sr1 O8 . . 121.98(4)
O8 Sr1 O8 2_675 . 76.76(5)
O13 Sr1 O8 . . 80.21(5)
O14 Sr1 O8 . . 151.79(4)
O7 Sr1 O8 . . 47.88(4)
O2 Sr1 O8 2_775 . 71.38(4)
O1 Sr1 O8 2_775 . 104.24(4)
O1 Sr1 C1 . 2_775 96.93(5)
O8 Sr1 C1 2_675 2_775 101.60(5)
O13 Sr1 C1 . 2_775 171.27(5)
O14 Sr1 C1 . 2_775 71.62(5)
O7 Sr1 C1 . 2_775 86.82(5)
O2 Sr1 C1 2_775 2_775 24.39(5)
O1 Sr1 C1 2_775 2_775 24.65(4)
O8 Sr1 C1 . 2_775 91.11(5)
O1 Sr1 C9 . . 98.77(5)
O8 Sr1 C9 2_675 . 100.97(5)
O13 Sr1 C9 . . 84.51(5)
O14 Sr1 C9 . . 158.76(5)
O7 Sr1 C9 . . 23.76(5)
O2 Sr1 C9 2_775 . 75.16(5)
O1 Sr1 C9 2_775 . 91.28(5)
O8 Sr1 C9 . . 24.22(4)
C1 Sr1 C9 2_775 . 87.17(5)
O1 Sr1 Sr1 . 2_675 153.42(3)
O8 Sr1 Sr1 2_675 2_675 40.93(3)
O13 Sr1 Sr1 . 2_675 75.81(4)
O14 Sr1 Sr1 . 2_675 122.66(3)
O7 Sr1 Sr1 . 2_675 83.55(3)
O2 Sr1 Sr1 2_775 2_675 73.31(3)
O1 Sr1 Sr1 2_775 2_675 120.43(3)
O8 Sr1 Sr1 . 2_675 35.83(3)
C1 Sr1 Sr1 2_775 2_675 97.70(4)
C9 Sr1 Sr1 . 2_675 60.04(4)
O1 Sr1 Sr1 . 2_775 38.23(3)
O8 Sr1 Sr1 2_675 2_775 153.40(3)
O13 Sr1 Sr1 . 2_775 124.84(4)
O14 Sr1 Sr1 . 2_775 72.32(3)
O7 Sr1 Sr1 . 2_775 75.50(3)
O2 Sr1 Sr1 2_775 2_775 81.60(3)
O1 Sr1 Sr1 2_775 2_775 34.06(3)
O8 Sr1 Sr1 . 2_775 118.10(3)
C1 Sr1 Sr1 2_775 2_775 58.70(4)
C9 Sr1 Sr1 . 2_775 95.98(4)
Sr1 Sr1 Sr1 2_675 2_775 148.730(10)
C1 O1 Sr1 . . 162.80(13)
C1 O1 Sr1 . 2_775 89.47(11)
Sr1 O1 Sr1 . 2_775 107.71(5)
C1 O2 Sr1 . 2_775 94.42(12)
C9 O7 Sr1 . . 99.20(11)
C9 O8 Sr1 . 2_675 167.96(13)
C9 O8 Sr1 . . 88.59(11)
Sr1 O8 Sr1 2_675 . 103.24(5)
Sr1 O13 H13A . . 113.0
Sr1 O13 H13B . . 133.9
H13A O13 H13B . . 108.6
Sr1 O14 H14A . . 115.0
Sr1 O14 H14B . . 113.0
H14A O14 H14B . . 108.7
O3 N1 O4 . . 124.04(19)
O3 N1 C4 . . 118.53(18)
O4 N1 C4 . . 117.42(18)
O5 N2 O6 . . 123.78(19)
O5 N2 C6 . . 118.20(19)
O6 N2 C6 . . 118.01(18)
O12 N4 O11 . . 124.47(19)
O12 N4 C14 . . 117.73(18)
O11 N4 C14 . . 117.80(19)
O2 C1 O1 . . 123.18(18)
O2 C1 C2 . . 118.70(17)
O1 C1 C2 . . 117.87(17)
O2 C1 Sr1 . 2_775 61.19(10)
O1 C1 Sr1 . 2_775 65.88(10)
C2 C1 Sr1 . 2_775 154.25(12)
C7 C2 C3 . . 121.55(18)
C7 C2 C1 . . 115.48(17)
C3 C2 C1 . . 122.75(17)
C4 C3 C2 . . 115.64(18)
C4 C3 C8 . . 123.49(18)
C2 C3 C8 . . 120.81(18)
C5 C4 C3 . . 124.09(18)
C5 C4 N1 . . 114.59(17)
C3 C4 N1 . . 121.30(18)
C6 C5 C4 . . 117.31(18)
C6 C5 H5 . . 121.3
C4 C5 H5 . . 121.3
C5 C6 C7 . . 122.30(19)
C5 C6 N2 . . 118.54(18)
C7 C6 N2 . . 119.16(18)
C6 C7 C2 . . 119.08(18)
C6 C7 H7 . . 120.5
C2 C7 H7 . . 120.5
C3 C8 H8A . . 109.5
C3 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C3 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O7 C9 O8 . . 123.75(18)
O7 C9 C10 . . 117.35(16)
O8 C9 C10 . . 118.89(16)
O7 C9 Sr1 . . 57.03(10)
O8 C9 Sr1 . . 67.18(10)
C10 C9 Sr1 . . 171.63(13)
C15 C10 C11 . . 121.49(18)
C15 C10 C9 . . 117.58(17)
C11 C10 C9 . . 120.90(17)
C12 C11 C10 . . 115.53(18)
C12 C11 C16 . . 124.6(2)
C10 C11 C16 . . 119.78(18)
C13 C12 C11 . . 124.2(2)
C13 C12 N3 . . 114.81(19)
C11 C12 N3 . . 120.96(19)
C14 C13 C12 . . 117.11(19)
C14 C13 H13 . . 121.4
C12 C13 H13 . . 121.4
C13 C14 C15 . . 122.37(19)
C13 C14 N4 . . 118.58(18)
C15 C14 N4 . . 119.03(19)
C14 C15 C10 . . 119.25(19)
C14 C15 H15 . . 120.4
C10 C15 H15 . . 120.4
C11 C16 H16A . . 109.5
C11 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C11 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O9A N3 O9C . . 55.0(6)
O9A N3 O10C . . 83.7(7)
O9C N3 O10C . . 121.3(7)
O9A N3 O10B . . 100.2(6)
O9C N3 O10B . . 126.1(7)
O10C N3 O10B . . 18.6(6)
O9A N3 O9B . . 29.3(6)
O9C N3 O9B . . 28.6(4)
O10C N3 O9B . . 110.3(5)
O10B N3 O9B . . 123.9(4)
O9A N3 O10A . . 116.7(7)
O9C N3 O10A . . 87.0(6)
O10C N3 O10A . . 76.0(7)
O10B N3 O10A . . 60.8(6)
O9B N3 O10A . . 110.5(5)
O9A N3 C12 . . 129.1(6)
O9C N3 C12 . . 115.3(5)
O10C N3 C12 . . 123.2(6)
O10B N3 C12 . . 116.4(4)
O9B N3 C12 . . 117.4(3)
O10A N3 C12 . . 111.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O1 . 2.4822(13)
Sr1 O8 2_675 2.5127(13)
Sr1 O13 . 2.5504(15)
Sr1 O14 . 2.5884(14)
Sr1 O7 . 2.5924(14)
Sr1 O2 2_775 2.6413(15)
Sr1 O1 2_775 2.7431(14)
Sr1 O8 . 2.8124(14)
Sr1 C1 2_775 3.0054(19)
Sr1 C9 . 3.0502(19)
Sr1 Sr1 2_675 4.1785(4)
Sr1 Sr1 2_775 4.2225(4)
O1 C1 . 1.254(2)
O1 Sr1 2_775 2.7431(14)
O2 C1 . 1.245(2)
O2 Sr1 2_775 2.6413(15)
O3 N1 . 1.217(2)
O4 N1 . 1.222(2)
O5 N2 . 1.213(2)
O6 N2 . 1.216(3)
O7 C9 . 1.245(2)
O8 C9 . 1.252(2)
O8 Sr1 2_675 2.5127(13)
O11 N4 . 1.221(2)
O12 N4 . 1.219(2)
O13 H13A . 0.8429
O13 H13B . 0.8442
O14 H14A . 0.8390
O14 H14B . 0.8448
N1 C4 . 1.479(3)
N2 C6 . 1.467(3)
N4 C14 . 1.471(3)
C1 C2 . 1.515(3)
C1 Sr1 2_775 3.0054(19)
C2 C7 . 1.388(3)
C2 C3 . 1.407(3)
C3 C4 . 1.400(3)
C3 C8 . 1.499(3)
C4 C5 . 1.380(3)
C5 C6 . 1.371(3)
C5 H5 . 0.9300
C6 C7 . 1.377(3)
C7 H7 . 0.9300
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 C10 . 1.515(3)
C10 C15 . 1.385(3)
C10 C11 . 1.402(3)
C11 C12 . 1.402(3)
C11 C16 . 1.502(3)
C12 C13 . 1.379(3)
C12 N3 . 1.469(3)
C13 C14 . 1.366(3)
C13 H13 . 0.9300
C14 C15 . 1.376(3)
C15 H15 . 0.9300
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
N3 O9A . 1.089(12)
N3 O9C . 1.188(9)
N3 O10C . 1.207(17)
N3 O10B . 1.246(11)
N3 O9B . 1.292(7)
N3 O10A . 1.388(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O13 H13A O2 1_455 0.84 1.99 2.808(2) 163.7
O13 H13B O12 2_665 0.84 2.42 3.238(2) 163.1
O14 H14A O4 1_565 0.84 2.59 3.132(2) 123.3
O14 H14B O7 2_775 0.84 1.96 2.800(2) 173.0
O14 H14A O10B 1_554 0.84 2.23 3.032(8) 161.2
C15 H15 O6 . 0.93 2.42 3.258(3) 149.8
C15 H15 O5 2_665 0.93 2.56 3.238(3) 130.2
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
O2 C1 C2 C7 130.4(2)
O1 C1 C2 C7 -44.0(2)
O2 C1 C2 C3 -44.4(3)
O1 C1 C2 C3 141.18(19)
C7 C2 C3 C4 -1.2(3)
C1 C2 C3 C4 173.29(17)
C7 C2 C3 C8 176.31(19)
C1 C2 C3 C8 -9.2(3)
C2 C3 C4 C5 0.3(3)
C8 C3 C4 C5 -177.2(2)
C2 C3 C4 N1 -178.18(16)
C8 C3 C4 N1 4.4(3)
O3 N1 C4 C5 -147.1(2)
O4 N1 C4 C5 31.7(3)
O3 N1 C4 C3 31.6(3)
O4 N1 C4 C3 -149.64(19)
C3 C4 C5 C6 0.2(3)
N1 C4 C5 C6 178.77(16)
C4 C5 C6 C7 0.2(3)
C4 C5 C6 N2 -179.05(17)
O5 N2 C6 C5 -13.9(3)
O6 N2 C6 C5 165.09(19)
O5 N2 C6 C7 166.86(19)
O6 N2 C6 C7 -14.2(3)
C5 C6 C7 C2 -1.1(3)
N2 C6 C7 C2 178.14(17)
C3 C2 C7 C6 1.6(3)
C1 C2 C7 C6 -173.25(17)
O7 C9 C10 C15 -67.7(2)
O8 C9 C10 C15 111.1(2)
O7 C9 C10 C11 110.3(2)
O8 C9 C10 C11 -70.9(2)
C15 C10 C11 C12 -1.7(3)
C9 C10 C11 C12 -179.61(18)
C15 C10 C11 C16 175.3(2)
C9 C10 C11 C16 -2.6(3)
C10 C11 C12 C13 1.7(3)
C16 C11 C12 C13 -175.1(2)
C10 C11 C12 N3 -178.2(2)
C16 C11 C12 N3 4.9(3)
C11 C12 C13 C14 -0.9(3)
N3 C12 C13 C14 179.06(19)
C12 C13 C14 C15 0.0(3)
C12 C13 C14 N4 178.08(18)
O12 N4 C14 C13 158.1(2)
O11 N4 C14 C13 -22.2(3)
O12 N4 C14 C15 -23.7(3)
O11 N4 C14 C15 155.96(19)
C13 C14 C15 C10 0.0(3)
N4 C14 C15 C10 -178.07(16)
C11 C10 C15 C14 0.9(3)
C9 C10 C15 C14 178.88(17)
C13 C12 N3 O9A -25.2(9)
C11 C12 N3 O9A 154.8(8)
C13 C12 N3 O9C 39.2(5)
C11 C12 N3 O9C -140.8(5)
C13 C12 N3 O10C -136.4(6)
C11 C12 N3 O10C 43.6(7)
C13 C12 N3 O10B -156.3(5)
C11 C12 N3 O10B 23.6(6)
C13 C12 N3 O9B 7.3(4)
C11 C12 N3 O9B -172.7(4)
C13 C12 N3 O10A 136.5(5)
C11 C12 N3 O10A -43.5(5)
