#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/96/2229653.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_2229653
loop_
_publ_author_name
'Jing, Buqin'
'Li, Lianzhi'
'Dong, Jianfang'
'Xu, Tao'
_publ_section_title
;
 (Acetato-κO)bis(1,10-phenanthroline-κ²N,N')copper(II)
 acetate heptahydrate
;
_journal_coeditor_code           GK2351
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m464
_journal_paper_doi               10.1107/S1600536811009676
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C12 H8 N2)2] (C2 H3 O2), 7H2 O'
_chemical_formula_moiety         'C26 H19 Cu N4 O2 +, C2 H3 O2 -, 7(H2 O)'
_chemical_formula_sum            'C28 H36 Cu N4 O11'
_chemical_formula_weight         668.15
_chemical_name_systematic
;
(Acetato-κO)bis(1,10-phenanthroline-κ²N,N')copper(II)
acetate heptahydrate
;
_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                103.257(7)
_cell_angle_beta                 102.243(7)
_cell_angle_gamma                97.606(7)
_cell_formula_units_Z            2
_cell_length_a                   8.764(4)
_cell_length_b                   12.307(5)
_cell_length_c                   15.739(7)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.48
_cell_volume                     1585.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8364
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0570
_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)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3220
_reflns_number_total             5570
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2351.cif
_cod_data_source_block           I
_cod_original_cell_volume        1585.2(12)
_cod_database_code               2229653
_cod_database_fobs_code          2229653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.76867(7) 0.90326(4) 0.21867(3) 0.0411(2) Uani d . 1 . .
N N1 0.8381(5) 0.7950(3) 0.2885(2) 0.0428(9) Uani d . 1 . .
N N2 0.9810(4) 1.0118(3) 0.3166(2) 0.0410(9) Uani d . 1 . .
N N3 0.7103(4) 1.0131(3) 0.1481(2) 0.0363(9) Uani d . 1 . .
N N4 0.8395(4) 0.8328(3) 0.1056(2) 0.0416(9) Uani d . 1 . .
O O1 0.6008(4) 0.9292(3) 0.28563(19) 0.0505(8) Uani d U 1 . .
O O2 0.4739(4) 0.7876(3) 0.1694(2) 0.0558(9) Uani d U 1 . .
O O3 0.2159(5) 0.5069(3) 0.4746(2) 0.0872(13) Uani d . 1 . .
O O4 0.2102(5) 0.4656(3) 0.3301(2) 0.0790(11) Uani d . 1 . .
O O5 0.3093(5) 0.6651(3) 0.6385(2) 0.0866(12) Uani d D 1 . .
H H30 0.2214 0.6561 0.6532 0.104 Uiso d RD 1 . .
H H29 0.2690 0.6167 0.5879 0.104 Uiso d RD 1 . .
O O6 0.5986(5) 0.6653(3) 0.7512(2) 0.1047(14) Uani d D 1 . .
H H31 0.5088 0.6617 0.7160 0.126 Uiso d RD 1 . .
H H32 0.6565 0.6312 0.7213 0.126 Uiso d RD 1 . .
O O7 0.0874(4) 0.5649(3) 0.1938(2) 0.0842(12) Uani d D 1 . .
H H33 0.1281 0.5270 0.2286 0.101 Uiso d RD 1 . .
H H34 0.1498 0.5661 0.1593 0.101 Uiso d RD 1 . .
O O8 0.2819(4) 0.5844(3) 0.0791(2) 0.0719(10) Uani d D 1 . .
H H36 0.3355 0.6498 0.1092 0.086 Uiso d RD 1 . .
H H35 0.2777 0.5816 0.0242 0.086 Uiso d RD 1 . .
O O9 0.4959(5) 0.4446(3) 0.1306(3) 0.1239(17) Uani d D 1 . .
H H37 0.4355 0.4879 0.1128 0.149 Uiso d RD 1 . .
H H38 0.4911 0.4227 0.1775 0.149 Uiso d RD 1 . .
O O10 0.9190(4) 0.3319(3) 0.2593(2) 0.0804(11) Uani d D 1 . .
H H39 1.0088 0.3710 0.2910 0.096 Uiso d RD 1 . .
H H40 0.8964 0.3689 0.2203 0.096 Uiso d RD 1 . .
O O11 0.7928(4) 0.4387(3) 0.1067(2) 0.0795(11) Uani d D 1 . .
H H41 0.8793 0.4852 0.1345 0.095 Uiso d RD 1 . .
H H42 0.7033 0.4535 0.1133 0.095 Uiso d RD 1 . .
C C1 0.4791(6) 0.8554(4) 0.2423(3) 0.0450(11) Uani d U 1 . .
C C2 0.3383(6) 0.8525(4) 0.2816(3) 0.0719(14) Uani d U 1 . .
H H2A 0.3063 0.9250 0.2895 0.108 Uiso calc R 1 . .
H H2B 0.3659 0.8358 0.3390 0.108 Uiso calc R 1 . .
H H2C 0.2523 0.7947 0.2417 0.108 Uiso calc R 1 . .
C C3 0.7640(6) 0.6890(4) 0.2752(3) 0.0536(13) Uani d . 1 . .
H H3 0.6761 0.6588 0.2263 0.064 Uiso calc R 1 . .
C C4 0.8123(7) 0.6213(4) 0.3313(4) 0.0638(15) Uani d . 1 . .
H H4A 0.7574 0.5473 0.3198 0.077 Uiso calc R 1 . .
C C5 0.9388(8) 0.6633(4) 0.4023(4) 0.0655(16) Uani d . 1 . .
H H5 0.9710 0.6185 0.4404 0.079 Uiso calc R 1 . .
C C6 1.0229(6) 0.7751(4) 0.4193(3) 0.0484(13) Uani d . 1 . .
C C7 0.9670(5) 0.8385(3) 0.3599(3) 0.0383(11) Uani d . 1 . .
C C8 1.0420(5) 0.9535(4) 0.3748(3) 0.0398(11) Uani d . 1 . .
C C9 1.1722(6) 1.0032(4) 0.4485(3) 0.0531(13) Uani d . 1 . .
C C10 1.2401(7) 1.1171(5) 0.4607(4) 0.0696(16) Uani d . 1 . .
H H10 1.3270 1.1532 0.5089 0.084 Uiso calc R 1 . .
C C11 1.1784(7) 1.1743(4) 0.4018(4) 0.0665(15) Uani d . 1 . .
H H11 1.2229 1.2498 0.4092 0.080 Uiso calc R 1 . .
C C12 1.0484(6) 1.1193(4) 0.3305(3) 0.0528(13) Uani d . 1 . .
H H12 1.0068 1.1596 0.2907 0.063 Uiso calc R 1 . .
C C13 1.1577(7) 0.8286(5) 0.4935(3) 0.0684(17) Uani d . 1 . .
H H13 1.1970 0.7869 0.5328 0.082 Uiso calc R 1 . .
C C14 1.2290(7) 0.9368(5) 0.5082(3) 0.0670(16) Uani d . 1 . .
H H14 1.3159 0.9690 0.5573 0.080 Uiso calc R 1 . .
C C15 0.6447(5) 1.1026(3) 0.1717(3) 0.0456(12) Uani d . 1 . .
H H15 0.6223 1.1193 0.2279 0.055 Uiso calc R 1 . .
C C16 0.6083(6) 1.1721(4) 0.1156(3) 0.0523(13) Uani d . 1 . .
H H16 0.5615 1.2340 0.1343 0.063 Uiso calc R 1 . .
C C17 0.6403(6) 1.1505(4) 0.0338(3) 0.0513(13) Uani d . 1 . .
H H17 0.6156 1.1970 -0.0042 0.062 Uiso calc R 1 . .
C C18 0.7112(5) 1.0573(4) 0.0067(3) 0.0425(11) Uani d . 1 . .
C C19 0.7425(5) 0.9900(3) 0.0663(3) 0.0355(10) Uani d . 1 . .
C C20 0.8106(5) 0.8918(3) 0.0430(3) 0.0375(10) Uani d . 1 . .
C C21 0.8427(5) 0.8604(4) -0.0417(3) 0.0457(12) Uani d . 1 . .
C C22 0.9065(6) 0.7623(4) -0.0606(3) 0.0626(14) Uani d . 1 . .
H H22 0.9282 0.7372 -0.1164 0.075 Uiso calc R 1 . .
C C23 0.9369(6) 0.7034(4) 0.0018(4) 0.0639(15) Uani d . 1 . .
H H23 0.9800 0.6382 -0.0107 0.077 Uiso calc R 1 . .
C C24 0.9030(6) 0.7413(4) 0.0850(3) 0.0532(13) Uani d . 1 . .
H H24 0.9258 0.7007 0.1277 0.064 Uiso calc R 1 . .
C C25 0.7484(6) 1.0250(4) -0.0786(3) 0.0571(14) Uani d . 1 . .
H H25 0.7302 1.0693 -0.1189 0.068 Uiso calc R 1 . .
C C26 0.8099(6) 0.9306(5) -0.1011(3) 0.0595(14) Uani d . 1 . .
H H26 0.8316 0.9108 -0.1574 0.071 Uiso calc R 1 . .
C C27 0.2707(7) 0.5202(4) 0.4120(4) 0.0613(14) Uani d . 1 . .
C C28 0.4211(7) 0.6073(5) 0.4293(4) 0.091(2) Uani d . 1 . .
H H28A 0.4525 0.6486 0.4919 0.136 Uiso calc R 1 . .
H H28B 0.4015 0.6591 0.3928 0.136 Uiso calc R 1 . .
H H28C 0.5044 0.5692 0.4143 0.136 Uiso calc R 1 . .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N3 Cu1 N1 . . 177.12(15) n
N3 Cu1 O1 . . 92.58(13) n
N1 Cu1 O1 . . 89.98(13) n
N3 Cu1 N4 . . 81.55(13) n
N1 Cu1 N4 . . 96.80(13) n
O1 Cu1 N4 . . 151.73(14) n
N3 Cu1 N2 . . 98.35(13) n
N1 Cu1 N2 . . 79.82(14) n
O1 Cu1 N2 . . 101.51(13) n
N4 Cu1 N2 . . 106.69(14) n
C3 N1 C7 . . 118.4(4) ?
C3 N1 Cu1 . . 125.9(3) ?
C7 N1 Cu1 . . 115.5(3) ?
C12 N2 C8 . . 118.3(4) ?
C12 N2 Cu1 . . 132.5(3) ?
C8 N2 Cu1 . . 109.0(3) ?
C15 N3 C19 . . 118.2(3) ?
C15 N3 Cu1 . . 128.0(3) ?
C19 N3 Cu1 . . 113.8(3) ?
C24 N4 C20 . . 117.6(4) ?
C24 N4 Cu1 . . 131.1(3) ?
C20 N4 Cu1 . . 111.3(3) ?
C1 O1 Cu1 . . 106.7(3) ?
H30 O5 H29 . . 91.1 ?
H31 O6 H32 . . 109.2 ?
H33 O7 H34 . . 102.8 ?
H36 O8 H35 . . 105.8 ?
H37 O9 H38 . . 121.0 ?
H39 O10 H40 . . 101.1 ?
H41 O11 H42 . . 121.7 ?
O2 C1 O1 . . 122.1(4) ?
O2 C1 C2 . . 120.6(5) ?
O1 C1 C2 . . 117.2(4) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C4 . . 122.7(5) ?
N1 C3 H3 . . 118.7 ?
C4 C3 H3 . . 118.7 ?
C5 C4 C3 . . 119.6(5) ?
C5 C4 H4A . . 120.2 ?
C3 C4 H4A . . 120.2 ?
C4 C5 C6 . . 120.2(4) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C7 C6 C5 . . 117.0(5) ?
C7 C6 C13 . . 118.3(5) ?
C5 C6 C13 . . 124.8(5) ?
N1 C7 C6 . . 122.1(4) ?
N1 C7 C8 . . 117.7(4) ?
C6 C7 C8 . . 120.1(4) ?
N2 C8 C9 . . 122.2(4) ?
N2 C8 C7 . . 117.8(4) ?
C9 C8 C7 . . 120.0(4) ?
C8 C9 C10 . . 117.6(5) ?
C8 C9 C14 . . 119.2(5) ?
C10 C9 C14 . . 123.3(5) ?
C11 C10 C9 . . 119.7(5) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C10 C11 C12 . . 119.4(5) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
N2 C12 C11 . . 122.8(5) ?
N2 C12 H12 . . 118.6 ?
C11 C12 H12 . . 118.6 ?
C14 C13 C6 . . 122.1(5) ?
C14 C13 H13 . . 119.0 ?
C6 C13 H13 . . 119.0 ?
C13 C14 C9 . . 120.4(5) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
N3 C15 C16 . . 122.3(4) ?
N3 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C17 C16 C15 . . 120.2(4) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 119.2(4) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C19 C18 C17 . . 117.4(4) ?
C19 C18 C25 . . 118.3(4) ?
C17 C18 C25 . . 124.3(4) ?
N3 C19 C18 . . 122.7(4) ?
N3 C19 C20 . . 116.4(3) ?
C18 C19 C20 . . 121.0(4) ?
N4 C20 C21 . . 123.4(4) ?
N4 C20 C19 . . 116.9(4) ?
C21 C20 C19 . . 119.7(4) ?
C22 C21 C20 . . 116.6(4) ?
C22 C21 C26 . . 125.1(4) ?
C20 C21 C26 . . 118.2(4) ?
C23 C22 C21 . . 120.3(5) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.4(5) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
N4 C24 C23 . . 122.6(4) ?
N4 C24 H24 . . 118.7 ?
C23 C24 H24 . . 118.7 ?
C26 C25 C18 . . 120.5(4) ?
C26 C25 H25 . . 119.7 ?
C18 C25 H25 . . 119.7 ?
C25 C26 C21 . . 122.3(4) ?
C25 C26 H26 . . 118.9 ?
C21 C26 H26 . . 118.9 ?
O3 C27 O4 . . 124.5(6) ?
O3 C27 C28 . . 120.0(6) ?
O4 C27 C28 . . 115.6(5) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.988(3) y
Cu1 N1 . 1.989(3) y
Cu1 O1 . 2.001(3) y
Cu1 N4 . 2.051(3) y
Cu1 N2 . 2.191(4) y
N1 C3 . 1.328(5) ?
N1 C7 . 1.360(5) ?
N2 C12 . 1.325(5) ?
N2 C8 . 1.355(5) ?
N3 C15 . 1.324(5) ?
N3 C19 . 1.352(5) ?
N4 C24 . 1.326(5) ?
N4 C20 . 1.354(5) ?
O1 C1 . 1.257(5) ?
O2 C1 . 1.242(5) ?
O3 C27 . 1.218(6) ?
O4 C27 . 1.270(6) ?
O5 H30 . 0.8500 ?
O5 H29 . 0.8500 ?
O6 H31 . 0.8501 ?
O6 H32 . 0.8500 ?
O7 H33 . 0.8500 ?
O7 H34 . 0.8500 ?
O8 H36 . 0.8500 ?
O8 H35 . 0.8501 ?
O9 H37 . 0.8500 ?
O9 H38 . 0.8499 ?
O10 H39 . 0.8501 ?
O10 H40 . 0.8499 ?
O11 H41 . 0.8500 ?
O11 H42 . 0.8500 ?
C1 C2 . 1.493(6) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.387(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.343(7) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.410(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.402(5) ?
C6 C13 . 1.432(7) ?
C7 C8 . 1.423(6) ?
C8 C9 . 1.397(6) ?
C9 C10 . 1.401(6) ?
C9 C14 . 1.435(6) ?
C10 C11 . 1.354(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.386(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.339(7) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.383(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.351(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.400(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.396(5) ?
C18 C25 . 1.429(6) ?
C19 C20 . 1.425(5) ?
C20 C21 . 1.399(5) ?
C21 C22 . 1.394(6) ?
C21 C26 . 1.424(6) ?
C22 C23 . 1.352(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.393(6) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.350(6) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.516(7) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
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
O5 H29 O3 . 0.85 1.90 2.738(5) 170
O6 H31 O5 . 0.85 1.92 2.768(5) 176
O7 H33 O4 . 0.85 1.96 2.797(5) 167
O7 H34 O8 . 0.85 1.91 2.760(5) 173
O8 H36 O2 . 0.85 1.86 2.710(4) 173
O9 H37 O8 . 0.85 1.98 2.826(5) 174
O10 H40 O11 . 0.85 2.23 3.070(5) 168
O11 H42 O9 . 0.85 1.89 2.714(5) 164
O5 H30 O10 2_666 0.85 2.03 2.819(5) 155
O6 H32 O4 2_666 0.85 1.94 2.778(5) 169
O9 H38 O6 2_666 0.85 1.94 2.737(6) 156
O10 H39 O4 1_655 0.85 1.87 2.702(5) 164
O11 H41 O7 1_655 0.85 1.88 2.724(5) 170
O8 H35 O11 2_665 0.85 1.97 2.796(5) 165
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C4 C5 C6 . . . . -0.6(8) ?
