#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226422.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_2226422
loop_
_publ_author_name
'Wang, Jinxia'
'Jin, Zhuping'
_publ_section_title
;
 (Acetato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')copper(II)
 trifluoroacetate tetrahydrate
;
_journal_coeditor_code           EZ2212
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m865
_journal_paper_doi               10.1107/S1600536810024359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C12 H8 N2)2] (C2 F3 O2), 4H2 O'
_chemical_formula_moiety         'C26 H19 Cu F3 N4 O2 +, C2 F3 O2 -, 4(H2 O)'
_chemical_formula_sum            'C28 H27 Cu F3 N4 O8'
_chemical_formula_weight         668.08
_chemical_name_systematic
;
(Acetato-κ²O,O')bis(1,10-phenanthroline-
κ²N,N')copper(II) trifluoroacetate tetrahydrate
;
_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                101.6190(10)
_cell_angle_beta                 101.5120(10)
_cell_angle_gamma                108.5140(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9019(7)
_cell_length_b                   11.6662(9)
_cell_length_c                   15.6980(10)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.818
_cell_measurement_theta_min      2.534
_cell_volume                     1451.98(19)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7689
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+0.7243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                4389
_reflns_number_total             5112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2212.cif
_cod_data_source_block           I
_cod_database_code               2226422
_cod_database_fobs_code          2226422
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 0.70769(5) 0.42710(4) 0.71713(3) 0.0397(2) Uani d . 1 . .
F F1 0.083(2) 0.9968(17) 0.6171(10) 0.133(4) Uani d PDU 0.52(2) A 1
F F2 0.138(2) 0.8377(11) 0.5566(10) 0.118(4) Uani d PDU 0.52(2) A 1
F F3 0.3252(15) 1.0243(15) 0.6021(9) 0.121(4) Uani d PDU 0.52(2) A 1
F F1' 0.0317(13) 0.9385(17) 0.5837(12) 0.120(4) Uani d PDU 0.48(2) A 2
F F2' 0.206(2) 0.8680(17) 0.5546(10) 0.117(4) Uani d PDU 0.48(2) A 2
F F3' 0.263(2) 1.0720(11) 0.6148(9) 0.116(4) Uani d PDU 0.48(2) A 2
N N1 0.5545(4) 0.3202(3) 0.5937(2) 0.0432(8) Uani d . 1 . .
N N2 0.5668(4) 0.5324(3) 0.6982(2) 0.0440(8) Uani d . 1 . .
N N3 0.6031(4) 0.3667(3) 0.8268(2) 0.0439(8) Uani d . 1 . .
N N4 0.8712(4) 0.5606(3) 0.8296(2) 0.0428(8) Uani d . 1 . .
O O1 0.8368(4) 0.3195(3) 0.7158(2) 0.0491(7) Uani d . 1 . .
O O2 0.9846(4) 0.4555(4) 0.6563(2) 0.0676(9) Uani d . 1 . .
O O3 0.1324(9) 0.8811(7) 0.7380(5) 0.146(2) Uani d . 1 . .
O O4 0.3983(7) 0.9689(5) 0.7462(4) 0.1105(16) Uani d . 1 . .
O O5 0.7803(6) 0.8614(5) 0.9518(4) 0.1055(15) Uani d . 1 . .
H H5A 0.8130 0.8679 0.9051 0.127 Uiso d RD 1 . .
H H5B 0.8480 0.9207 0.9978 0.127 Uiso d R 1 . .
O O6 0.7421(6) 0.0847(4) 0.7568(4) 0.0954(14) Uani d . 1 . .
H H6A 0.7587 0.1508 0.7392 0.115 Uiso d R 1 . .
H H6B 0.6419 0.0542 0.7570 0.115 Uiso d R 1 . .
O O7 0.5361(8) 0.9627(7) 0.9249(4) 0.139(2) Uani d . 1 . .
H H7A 0.6116 0.9327 0.9256 0.166 Uiso d R 1 . .
H H7B 0.5276 0.9963 0.8818 0.166 Uiso d R 1 . .
O O8 0.9949(10) 1.0217(8) 0.8494(5) 0.176(3) Uani d . 1 . .
H H8A 0.8909 0.9997 0.8294 0.211 Uiso d RD 1 . .
H H8B 1.0276 0.9799 0.8113 0.211 Uiso d R 1 . .
C C1 0.9569(5) 0.3597(5) 0.6812(3) 0.0505(10) Uani d . 1 . .
C C2 1.0606(7) 0.2817(6) 0.6725(4) 0.0720(15) Uani d . 1 . .
H H2A 1.0192 0.2109 0.6951 0.108 Uiso d R 1 . .
H H2B 1.1731 0.3315 0.7071 0.108 Uiso d R 1 . .
H H2C 1.0556 0.2522 0.6099 0.108 Uiso d R 1 . .
C C3 1.0023(6) 0.6569(4) 0.8305(3) 0.0539(11) Uani d . 1 . .
H H3 1.0226 0.6644 0.7757 0.065 Uiso d R 1 . .
C C4 1.1096(6) 0.7466(4) 0.9102(4) 0.0624(13) Uani d . 1 . .
H H4 1.1998 0.8126 0.9082 0.075 Uiso d R 1 . .
C C5 1.0821(6) 0.7371(4) 0.9907(3) 0.0583(12) Uani d . 1 . .
H H5 1.1533 0.7966 1.0444 0.070 Uiso d R 1 . .
C C6 0.9449(5) 0.6366(4) 0.9928(3) 0.0497(10) Uani d . 1 . .
C C7 0.8417(5) 0.5507(4) 0.9101(3) 0.0402(9) Uani d . 1 . .
C C8 0.6997(5) 0.4478(4) 0.9087(3) 0.0401(9) Uani d . 1 . .
C C9 0.6667(6) 0.4339(4) 0.9899(3) 0.0511(11) Uani d . 1 . .
C C10 0.5254(7) 0.3300(5) 0.9842(4) 0.0659(14) Uani d . 1 . .
H H10 0.4985 0.3174 1.0368 0.079 Uiso d R 1 . .
C C11 0.4303(7) 0.2496(5) 0.9031(4) 0.0676(14) Uani d . 1 . .
H H11 0.3378 0.1809 0.8992 0.081 Uiso d R 1 . .
C C12 0.4720(6) 0.2712(4) 0.8253(3) 0.0544(11) Uani d . 1 . .
H H12 0.4047 0.2153 0.7694 0.065 Uiso d R 1 . .
C C13 0.7751(7) 0.5228(5) 1.0731(3) 0.0633(13) Uani d . 1 . .
H H13 0.7536 0.5136 1.1274 0.076 Uiso d R 1 . .
C C14 0.9071(7) 0.6189(5) 1.0746(3) 0.0627(13) Uani d . 1 . .
H H14 0.9755 0.6753 1.1301 0.075 Uiso d R 1 . .
C C15 0.5530(6) 0.2158(4) 0.5418(3) 0.0566(11) Uani d . 1 . .
H H15 0.6303 0.1826 0.5631 0.068 Uiso d R 1 . .
C C16 0.4407(7) 0.1531(5) 0.4566(3) 0.0685(14) Uani d . 1 . .
H H16 0.4453 0.0806 0.4214 0.082 Uiso d R 1 . .
C C17 0.3246(7) 0.1982(6) 0.4250(3) 0.0719(16) Uani d . 1 . .
H H17 0.2476 0.1556 0.3687 0.086 Uiso d R 1 . .
C C18 0.3210(5) 0.3089(5) 0.4771(3) 0.0568(12) Uani d . 1 . .
C C19 0.4408(5) 0.3674(4) 0.5617(3) 0.0446(9) Uani d . 1 . .
C C20 0.4465(5) 0.4808(4) 0.6192(3) 0.0435(9) Uani d . 1 . .
C C21 0.3284(5) 0.5328(5) 0.5919(3) 0.0549(11) Uani d . 1 . .
C C22 0.3376(7) 0.6413(6) 0.6535(4) 0.0709(15) Uani d . 1 . .
H H22 0.2617 0.6788 0.6392 0.085 Uiso d R 1 . .
C C23 0.4577(8) 0.6925(5) 0.7343(4) 0.0720(15) Uani d . 1 . .
H H23 0.4622 0.7637 0.7757 0.086 Uiso d R 1 . .
C C24 0.5729(6) 0.6375(5) 0.7545(3) 0.0585(12) Uani d . 1 . .
H H24 0.6565 0.6751 0.8090 0.070 Uiso d R 1 . .
C C25 0.2096(6) 0.4726(6) 0.5058(4) 0.0689(16) Uani d . 1 . .
H H25 0.1326 0.5073 0.4870 0.083 Uiso d R 1 . .
C C26 0.2068(6) 0.3658(7) 0.4505(4) 0.0698(16) Uani d . 1 . .
H H26 0.1285 0.3295 0.3941 0.084 Uiso d R 1 . .
C C27 0.2466(9) 0.9333(5) 0.7120(4) 0.0738(16) Uani d . 1 A .
C C28 0.1951(7) 0.9529(5) 0.6193(4) 0.0709(14) Uani d D 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'
F F 0.0171 0.0103 '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
O1 Cu1 N1 . . 91.55(13) y
O1 Cu1 N4 . . 93.66(13) y
N1 Cu1 N4 . . 169.21(13) y
O1 Cu1 N2 . . 171.51(12) y
N1 Cu1 N2 . . 81.21(14) y
N4 Cu1 N2 . . 92.78(14) y
O1 Cu1 N3 . . 93.94(12) y
N1 Cu1 N3 . . 110.64(13) y
N4 Cu1 N3 . . 78.44(13) y
N2 Cu1 N3 . . 92.75(13) y
C15 N1 C19 . . 117.9(4) ?
C15 N1 Cu1 . . 129.2(3) ?
C19 N1 Cu1 . . 112.9(3) ?
C24 N2 C20 . . 118.2(4) ?
C24 N2 Cu1 . . 129.2(3) ?
C20 N2 Cu1 . . 112.5(3) ?
C12 N3 C8 . . 117.7(4) ?
C12 N3 Cu1 . . 132.8(3) ?
C8 N3 Cu1 . . 109.5(2) ?
C3 N4 C7 . . 118.3(4) ?
C3 N4 Cu1 . . 125.3(3) ?
C7 N4 Cu1 . . 116.4(3) ?
C1 O1 Cu1 . . 110.9(3) ?
H5A O5 H5B . . 109.6 ?
H6A O6 H6B . . 109.6 ?
H7A O7 H7B . . 109.8 ?
H8A O8 H8B . . 108.6 ?
O2 C1 O1 . . 122.5(4) ?
O2 C1 C2 . . 121.4(4) ?
O1 C1 C2 . . 116.0(4) ?
C1 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.7 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.8 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N4 C3 C4 . . 122.7(4) ?
N4 C3 H3 . . 118.7 ?
C4 C3 H3 . . 118.7 ?
C5 C4 C3 . . 119.5(5) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 119.7(4) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.1 ?
C7 C6 C5 . . 117.6(4) ?
C7 C6 C14 . . 118.9(4) ?
C5 C6 C14 . . 123.5(4) ?
N4 C7 C6 . . 122.2(4) ?
N4 C7 C8 . . 118.1(3) ?
C6 C7 C8 . . 119.6(4) ?
N3 C8 C9 . . 122.7(4) ?
N3 C8 C7 . . 117.6(3) ?
C9 C8 C7 . . 119.7(4) ?
C8 C9 C10 . . 117.2(4) ?
C8 C9 C13 . . 119.1(4) ?
C10 C9 C13 . . 123.7(4) ?
C11 C10 C9 . . 120.0(5) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 119.0(5) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.7 ?
N3 C12 C11 . . 123.4(5) ?
N3 C12 H12 . . 118.3 ?
C11 C12 H12 . . 118.3 ?
C14 C13 C9 . . 121.3(4) ?
C14 C13 H13 . . 119.3 ?
C9 C13 H13 . . 119.4 ?
C13 C14 C6 . . 121.3(4) ?
C13 C14 H14 . . 119.2 ?
C6 C14 H14 . . 119.6 ?
N1 C15 C16 . . 122.8(5) ?
N1 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.7 ?
C17 C16 C15 . . 119.6(5) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.0(4) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 116.7(5) ?
C17 C18 C26 . . 124.9(5) ?
C19 C18 C26 . . 118.4(5) ?
N1 C19 C18 . . 123.0(4) ?
N1 C19 C20 . . 116.5(4) ?
C18 C19 C20 . . 120.5(4) ?
N2 C20 C21 . . 123.5(4) ?
N2 C20 C19 . . 116.9(4) ?
C21 C20 C19 . . 119.6(4) ?
C22 C21 C20 . . 116.4(4) ?
C22 C21 C25 . . 124.8(5) ?
C20 C21 C25 . . 118.8(5) ?
C23 C22 C21 . . 120.3(5) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.6(5) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.3 ?
N2 C24 C23 . . 122.0(5) ?
N2 C24 H24 . . 119.3 ?
C23 C24 H24 . . 118.7 ?
C26 C25 C21 . . 121.3(5) ?
C26 C25 H25 . . 119.6 ?
C21 C25 H25 . . 119.2 ?
C25 C26 C18 . . 121.4(5) ?
C25 C26 H26 . . 119.1 ?
C18 C26 H26 . . 119.5 ?
O3 C27 O4 . . 130.9(7) ?
O3 C27 C28 . . 113.8(7) ?
O4 C27 C28 . . 115.2(6) ?
F1 C28 F3 . . 113.6(9) ?
F1 C28 F2' . . 127.6(11) ?
F3 C28 F2' . . 81.4(9) ?
F1 C28 F3' . . 74.3(9) ?
F3 C28 F3' . . 40.5(6) ?
F2' C28 F3' . . 113.5(10) ?
F1 C28 F2 . . 110.5(9) ?
F3 C28 F2 . . 106.9(8) ?
F2' C28 F2 . . 26.1(8) ?
F3' C28 F2 . . 132.9(10) ?
F1 C28 F1' . . 30.7(7) ?
F3 C28 F1' . . 126.8(10) ?
F2' C28 F1' . . 99.2(9) ?
F3' C28 F1' . . 96.1(9) ?
F2 C28 F1' . . 79.8(9) ?
F1 C28 C27 . . 109.3(8) ?
F3 C28 C27 . . 109.3(8) ?
F2' C28 C27 . . 112.0(9) ?
F3' C28 C27 . . 115.4(7) ?
F2 C28 C27 . . 107.1(8) ?
F1' C28 C27 . . 119.0(8) ?
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 O1 . 1.953(3) y
Cu1 N1 . 2.015(3) y
Cu1 N4 . 2.022(3) y
Cu1 N2 . 2.037(3) y
Cu1 N3 . 2.244(3) y
F1 C28 . 1.256(11) ?
F2 C28 . 1.367(12) ?
F3 C28 . 1.308(10) ?
F1' C28 . 1.393(12) ?
F2' C28 . 1.311(12) ?
F3' C28 . 1.351(11) ?
N1 C15 . 1.317(6) ?
N1 C19 . 1.357(5) ?
N2 C24 . 1.337(6) ?
N2 C20 . 1.344(5) ?
N3 C12 . 1.326(6) ?
N3 C8 . 1.357(5) ?
N4 C3 . 1.333(6) ?
N4 C7 . 1.361(5) ?
O1 C1 . 1.294(5) ?
O2 C1 . 1.226(6) ?
O3 C27 . 1.202(8) ?
O4 C27 . 1.245(8) ?
O5 H5A . 0.8500 ?
O5 H5B . 0.8500 ?
O6 H6A . 0.8501 ?
O6 H6B . 0.8500 ?
O7 H7A . 0.8500 ?
O7 H7B . 0.8501 ?
O8 H8A . 0.8500 ?
O8 H8B . 0.8500 ?
C1 C2 . 1.494(7) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.390(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.353(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.410(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.397(6) ?
C6 C14 . 1.428(7) ?
C7 C8 . 1.433(6) ?
C8 C9 . 1.392(6) ?
C9 C10 . 1.415(7) ?
C9 C13 . 1.425(7) ?
C10 C11 . 1.343(8) ?
C10 H10 . 0.9301 ?
C11 C12 . 1.392(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.334(8) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.389(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.355(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.396(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.406(6) ?
C18 C26 . 1.422(8) ?
C19 C20 . 1.423(6) ?
C20 C21 . 1.410(6) ?
C21 C22 . 1.397(8) ?
C21 C25 . 1.419(7) ?
C22 C23 . 1.363(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.391(7) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.356(8) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.521(9) ?
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
O7 H7A O5 . 0.85 1.95 2.787(8) 168.1
O7 H7B O4 . 0.85 2.11 2.854(8) 145.1
O6 H6A O1 . 0.85 2.00 2.844(5) 169.5
O6 H6B O4 1_545 0.85 2.03 2.881(7) 174.6
O8 H8B O3 1_655 0.85 2.03 2.868(10) 170.9
O8 H8A O6 1_565 0.85 2.17 2.809(9) 131.5
