#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/16/2221632.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_2221632
loop_
_publ_author_name
'Zhang, Xin-Yan'
_publ_section_title
Tetra-μ-methacrylato-κ⁸O:O'-bis[(pyridin-2-amine-κN¹)copper(II)]
_journal_coeditor_code           CV2539
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m526
_journal_paper_doi               10.1107/S160053680901352X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C4 H5 O2)4 (C5 H6 N2)2]'
_chemical_formula_moiety         'C26 H32 Cu2 N4 O8'
_chemical_formula_sum            'C26 H32 Cu2 N4 O8'
_chemical_formula_weight         655.64
_chemical_name_systematic
;
Tetra-μ-methacrylato-κ⁸O:O'-bis[(pyridin-2-amine-
κN¹)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8591(15)
_cell_length_b                   12.1185(11)
_cell_length_c                   16.5980(15)
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.16
_cell_volume                     3009.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15356
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0410
_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)+(0.01P)²+0.272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3542
_reflns_number_total             5539
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2539.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221632
_cod_database_fobs_code          2221632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 Cu2 0.45444(2) 0.09186(3) 0.49285(2) 0.04205(13) Uani d . 1 . .
O O6 0.57214(14) 0.1643(2) 0.55362(14) 0.0594(7) Uani d . 1 . .
O O5 0.64848(13) 0.0105(2) 0.56541(14) 0.0568(6) Uani d . 1 . .
O O7 0.46883(14) 0.0508(2) 0.61306(13) 0.0559(6) Uani d . 1 . .
O O8 0.45651(13) 0.1057(2) 0.37567(13) 0.0531(6) Uani d . 1 . .
N N1 0.37557(15) 0.2416(2) 0.47289(15) 0.0420(7) Uani d . 1 . .
N N2 0.26243(18) 0.1607(3) 0.4918(2) 0.0837(11) Uani d . 1 . .
H H2A 0.2881 0.0979 0.4969 0.100 Uiso d R 1 . .
H H2B 0.2133 0.1647 0.4955 0.100 Uiso d R 1 . .
C C1 0.4104(2) 0.3339(3) 0.45853(19) 0.0498(9) Uani d . 1 . .
H H1 0.4633 0.3273 0.4542 0.060 Uiso calc R 1 . .
C C2 0.3754(2) 0.4363(3) 0.4498(2) 0.0637(10) Uani d . 1 . .
H H2 0.4029 0.4976 0.4397 0.076 Uiso calc R 1 . .
C C3 0.2970(3) 0.4456(4) 0.4565(2) 0.0739(12) Uani d . 1 . .
H H3 0.2711 0.5146 0.4520 0.089 Uiso calc R 1 . .
C C4 0.2579(2) 0.3550(4) 0.4694(2) 0.0671(11) Uani d . 1 . .
H H4 0.2043 0.3606 0.4725 0.081 Uiso calc R 1 . .
C C5 0.2991(2) 0.2524(3) 0.4781(2) 0.0511(9) Uani d . 1 . .
C C6 0.6433(2) 0.1113(3) 0.5791(2) 0.0491(9) Uani d . 1 . .
C C7 0.7293(2) 0.1718(4) 0.6338(2) 0.0638(11) Uani d . 1 . .
C C8 0.7244(3) 0.2751(4) 0.6645(3) 0.123(2) Uani d . 1 . .
H H5 0.7764 0.3150 0.6986 0.148 Uiso calc R 1 . .
H H6 0.6691 0.3054 0.6514 0.148 Uiso calc R 1 . .
C C9 0.8112(2) 0.1162(4) 0.6499(3) 0.0890(14) Uani d . 1 . .
H H7 0.8151 0.0472 0.6799 0.134 Uiso calc R 1 . .
H H8 0.8614 0.1616 0.6875 0.134 Uiso calc R 1 . .
H H9 0.8114 0.1029 0.5930 0.134 Uiso calc R 1 . .
C C10 0.5107(2) -0.0342(3) 0.6544(2) 0.0459(9) Uani d . 1 . .
C C11 0.5223(2) -0.0509(4) 0.7493(2) 0.0596(10) Uani d . 1 . .
C C12 0.5509(2) -0.1495(4) 0.7904(2) 0.0842(13) Uani d . 1 . .
H H12A 0.5571 -0.1610 0.8484 0.101 Uiso calc R 1 . .
H H12B 0.5645 -0.2058 0.7607 0.101 Uiso calc R 1 . .
C C13 0.5006(3) 0.0384(5) 0.7901(3) 0.1203(19) Uani d . 1 . .
H H13A 0.5050 0.0153 0.8474 0.180 Uiso calc R 1 . .
H H13B 0.4407 0.0623 0.7511 0.180 Uiso calc R 1 . .
H H13C 0.5413 0.0982 0.7997 0.180 Uiso calc R 1 . .
Cu Cu1 0.95058(2) 0.58684(3) 0.95769(2) 0.04257(13) Uani d . 1 . .
O O2 0.95450(14) 0.6179(2) 1.07602(13) 0.0538(6) Uani d . 1 . .
O O1 1.03977(14) 0.4737(2) 1.14736(13) 0.0557(6) Uani d . 1 . .
O O4 0.84923(13) 0.4861(2) 0.92871(14) 0.0580(6) Uani d . 1 . .
O O3 1.06707(14) 0.6594(2) 1.00035(15) 0.0581(6) Uani d . 1 . .
N N3 0.87554(16) 0.7370(2) 0.89766(16) 0.0459(7) Uani d . 1 . .
N N4 0.7646(2) 0.6533(3) 0.7748(2) 0.1019(13) Uani d . 1 . .
H H4A 0.7880 0.5907 0.7981 0.122 Uiso d R 1 . .
H H4B 0.7171 0.6557 0.7233 0.122 Uiso d R 1 . .
C C14 0.8020(2) 0.7465(4) 0.8181(2) 0.0595(10) Uani d . 1 . .
C C15 0.7644(3) 0.8481(4) 0.7818(3) 0.0766(13) Uani d . 1 . .
H H14 0.7130 0.8525 0.7264 0.092 Uiso calc R 1 . .
C C16 0.8035(3) 0.9387(4) 0.8278(3) 0.0878(14) Uani d . 1 . .
H H15 0.7798 1.0075 0.8040 0.105 Uiso calc R 1 . .
C C17 0.8792(3) 0.9320(4) 0.9108(3) 0.0791(12) Uani d . 1 . .
H H16 0.9065 0.9950 0.9440 0.095 Uiso calc R 1 . .
C C18 0.9116(2) 0.8313(3) 0.9417(2) 0.0580(10) Uani d . 1 . .
H H18 0.9626 0.8264 0.9974 0.070 Uiso calc R 1 . .
C C19 0.9986(2) 0.5606(3) 1.1453(2) 0.0438(8) Uani d . 1 . .
C C20 1.0036(2) 0.6006(3) 1.2327(2) 0.0485(9) Uani d . 1 . .
C C21 0.9650(2) 0.7007(4) 1.2336(2) 0.0756(12) Uani d . 1 . .
H H21A 0.9676 0.7271 1.2874 0.091 Uiso calc R 1 . .
H H21B 0.9364 0.7417 1.1805 0.091 Uiso calc R 1 . .
C C22 1.0486(2) 0.5319(4) 1.3096(2) 0.0833(13) Uani d . 1 . .
H H22A 1.0584 0.5718 1.3634 0.125 Uiso calc R 1 . .
H H22B 1.1051 0.5096 1.3139 0.125 Uiso calc R 1 . .
H H22C 1.0129 0.4678 1.3037 0.125 Uiso calc R 1 . .
C C23 0.8592(2) 0.3867(3) 0.9520(2) 0.0484(9) Uani d . 1 . .
C C24 0.7760(2) 0.3184(3) 0.9224(2) 0.0632(10) Uani d . 1 . .
C C25 0.6949(3) 0.3669(4) 0.8807(3) 0.1101(17) Uani d . 1 . .
H H25A 0.6434 0.3249 0.8636 0.132 Uiso calc R 1 . .
H H25B 0.6904 0.4423 0.8691 0.132 Uiso calc R 1 . .
C C26 0.7873(3) 0.2029(4) 0.9421(4) 0.1107(17) Uani d . 1 . .
H H26A 0.7305 0.1706 0.9287 0.166 Uiso calc R 1 . .
H H26B 0.8280 0.1923 1.0052 0.166 Uiso calc R 1 . .
H H26C 0.8108 0.1683 0.9057 0.166 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'
Cu Cu 0.3201 1.2651 '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'
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
O7 Cu2 O8 . . 167.76(9) ?
O7 Cu2 O6 . . 88.23(9) ?
O8 Cu2 O6 . . 89.74(9) ?
O7 Cu2 O5 . 3_656 90.42(10) ?
O8 Cu2 O5 . 3_656 88.94(9) ?
O6 Cu2 O5 . 3_656 167.47(10) ?
O7 Cu2 N1 . . 98.41(9) ?
O8 Cu2 N1 . . 93.81(9) ?
O6 Cu2 N1 . . 96.13(10) ?
O5 Cu2 N1 3_656 . 96.39(10) ?
O7 Cu2 Cu2 . 3_656 84.33(7) ?
O8 Cu2 Cu2 . 3_656 83.48(7) ?
O6 Cu2 Cu2 . 3_656 85.58(7) ?
O5 Cu2 Cu2 3_656 3_656 81.89(7) ?
N1 Cu2 Cu2 . 3_656 176.80(6) ?
C6 O6 Cu2 . . 121.8(2) ?
C6 O5 Cu2 . 3_656 125.4(2) ?
C10 O7 Cu2 . . 122.5(2) ?
C10 O8 Cu2 3_656 . 123.3(2) ?
C1 N1 C5 . . 116.5(3) ?
C1 N1 Cu2 . . 115.9(2) ?
C5 N1 Cu2 . . 127.5(3) ?
C5 N2 H2A . . 120.0 ?
C5 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
N1 C1 C2 . . 125.6(3) ?
N1 C1 H1 . . 117.2 ?
C2 C1 H1 . . 117.2 ?
C1 C2 C3 . . 116.9(4) ?
C1 C2 H2 . . 121.5 ?
C3 C2 H2 . . 121.5 ?
C4 C3 C2 . . 120.2(4) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 119.0(3) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 N2 . . 117.6(3) ?
N1 C5 C4 . . 121.8(4) ?
N2 C5 C4 . . 120.6(3) ?
O6 C6 O5 . . 125.1(3) ?
O6 C6 C7 . . 117.6(4) ?
O5 C6 C7 . . 117.2(3) ?
C8 C7 C9 . . 125.1(4) ?
C8 C7 C6 . . 117.7(4) ?
C9 C7 C6 . . 117.2(4) ?
C7 C8 H5 . . 120.0 ?
C7 C8 H6 . . 120.0 ?
H5 C8 H6 . . 120.0 ?
C7 C9 H7 . . 109.5 ?
C7 C9 H8 . . 109.5 ?
H7 C9 H8 . . 109.5 ?
C7 C9 H9 . . 109.5 ?
H7 C9 H9 . . 109.5 ?
H8 C9 H9 . . 109.5 ?
O8 C10 O7 3_656 . 126.2(3) ?
O8 C10 C11 3_656 . 117.1(3) ?
O7 C10 C11 . . 116.7(3) ?
C12 C11 C13 . . 123.1(3) ?
C12 C11 C10 . . 119.4(4) ?
C13 C11 C10 . . 117.4(4) ?
C11 C12 H12A . . 120.0 ?
C11 C12 H12B . . 120.0 ?
H12A C12 H12B . . 120.0 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 Cu1 O1 . 3_767 90.51(9) ?
O3 Cu1 O4 . . 167.62(10) ?
O1 Cu1 O4 3_767 . 88.24(10) ?
O3 Cu1 O2 . . 89.23(9) ?
O1 Cu1 O2 3_767 . 167.56(9) ?
O4 Cu1 O2 . . 89.34(9) ?
O3 Cu1 N3 . . 93.68(10) ?
O1 Cu1 N3 3_767 . 100.03(10) ?
O4 Cu1 N3 . . 98.67(10) ?
O2 Cu1 N3 . . 92.39(9) ?
O3 Cu1 Cu1 . 3_767 83.37(7) ?
O1 Cu1 Cu1 3_767 3_767 83.38(7) ?
O4 Cu1 Cu1 . 3_767 84.24(7) ?
O2 Cu1 Cu1 . 3_767 84.24(7) ?
N3 Cu1 Cu1 . 3_767 175.54(8) ?
C19 O2 Cu1 . . 122.8(2) ?
C19 O1 Cu1 . 3_767 124.1(2) ?
C23 O4 Cu1 . . 122.9(2) ?
C23 O3 Cu1 3_767 . 124.3(2) ?
C14 N3 C18 . . 116.5(3) ?
C14 N3 Cu1 . . 127.1(3) ?
C18 N3 Cu1 . . 116.2(2) ?
C14 N4 H4A . . 120.0 ?
C14 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
N4 C14 N3 . . 116.9(4) ?
N4 C14 C15 . . 120.7(4) ?
N3 C14 C15 . . 122.4(4) ?
C16 C15 C14 . . 118.6(4) ?
C16 C15 H14 . . 120.7 ?
C14 C15 H14 . . 120.7 ?
C15 C16 C17 . . 120.7(4) ?
C15 C16 H15 . . 119.7 ?
C17 C16 H15 . . 119.7 ?
C18 C17 C16 . . 117.5(4) ?
C18 C17 H16 . . 121.3 ?
C16 C17 H16 . . 121.3 ?
C17 C18 N3 . . 124.5(4) ?
C17 C18 H18 . . 117.8 ?
N3 C18 H18 . . 117.8 ?
O2 C19 O1 . . 125.3(3) ?
O2 C19 C20 . . 117.1(3) ?
O1 C19 C20 . . 117.6(3) ?
C21 C20 C22 . . 124.5(3) ?
C21 C20 C19 . . 118.7(3) ?
C22 C20 C19 . . 116.8(3) ?
C20 C21 H21A . . 120.0 ?
C20 C21 H21B . . 120.0 ?
H21A C21 H21B . . 120.0 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O4 C23 O3 . 3_767 125.1(3) ?
O4 C23 C24 . . 117.2(3) ?
O3 C23 C24 3_767 . 117.6(3) ?
C25 C24 C26 . . 122.6(4) ?
C25 C24 C23 . . 120.0(4) ?
C26 C24 C23 . . 117.4(4) ?
C24 C25 H25A . . 120.0 ?
C24 C25 H25B . . 120.0 ?
H25A C25 H25B . . 120.0 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 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
Cu2 O7 . 1.960(2) ?
Cu2 O8 . 1.968(2) ?
Cu2 O6 . 1.970(2) ?
Cu2 O5 3_656 1.985(2) ?
Cu2 N1 . 2.183(3) ?
Cu2 Cu2 3_656 2.6528(8) ?
O6 C6 . 1.250(4) ?
O5 C6 . 1.252(4) ?
O5 Cu2 3_656 1.985(2) ?
O7 C10 . 1.258(4) ?
O8 C10 3_656 1.249(4) ?
N1 C1 . 1.335(4) ?
N1 C5 . 1.338(4) ?
N2 C5 . 1.340(4) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
C1 C2 . 1.352(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.381(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.349(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.398(5) ?
C4 H4 . 0.9300 ?
C6 C7 . 1.501(5) ?
C7 C8 . 1.368(6) ?
C7 C9 . 1.445(5) ?
C8 H5 . 0.9300 ?
C8 H6 . 0.9300 ?
C9 H7 . 0.9600 ?
C9 H8 . 0.9600 ?
C9 H9 . 0.9600 ?
C10 O8 3_656 1.249(4) ?
C10 C11 . 1.508(4) ?
C11 C12 . 1.350(6) ?
C11 C13 . 1.412(6) ?
C12 H12A . 0.9300 ?
C12 H12B . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
Cu1 O3 . 1.962(2) ?
Cu1 O1 3_767 1.966(2) ?
Cu1 O4 . 1.971(2) ?
Cu1 O2 . 1.971(2) ?
Cu1 N3 . 2.178(3) ?
Cu1 Cu1 3_767 2.6498(8) ?
O2 C19 . 1.253(4) ?
O1 C19 . 1.253(4) ?
O1 Cu1 3_767 1.966(2) ?
O4 C23 . 1.252(4) ?
O3 C23 3_767 1.256(4) ?
N3 C14 . 1.336(4) ?
N3 C18 . 1.341(4) ?
N4 C14 . 1.332(5) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
C14 C15 . 1.388(5) ?
C15 C16 . 1.327(6) ?
C15 H14 . 0.9300 ?
C16 C17 . 1.382(5) ?
C16 H15 . 0.9300 ?
C17 C18 . 1.339(5) ?
C17 H16 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.495(4) ?
C20 C21 . 1.380(5) ?
C20 C22 . 1.416(5) ?
C21 H21A . 0.9300 ?
C21 H21B . 0.9300 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O3 3_767 1.256(4) ?
C23 C24 . 1.502(5) ?
C24 C25 . 1.351(5) ?
C24 C26 . 1.429(6) ?
C25 H25A . 0.9300 ?
C25 H25B . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 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
_geom_hbond_publ_flag
N2 H2A O5 3_656 0.86 2.23 2.963(4) 143.5 y
N2 H2B O2 2_646 0.86 2.58 3.334(3) 147.6 n
N4 H4A O4 . 0.86 2.30 3.051(4) 145.3 y
