#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/58/2205817.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_2205817
loop_
_publ_author_name
'Arıcı, Cengiz'
'Yüzer, Devrim'
'Atakol, Orhan'
'Fuess, Hartmut'
'Svoboda, Ingrid'
_publ_section_title
;
 A linear homotrinuclear nickel(II) complex with a reduced ONNO-type
 Schiff base
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m919
_journal_page_last               m921
_journal_paper_doi               10.1107/S1600536805011396
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ni3 (CO2 H)2 (C3 H7 N O)2 (C19 H24 N2 O3)2], 2C3 H7 N O'
_chemical_formula_moiety         'C46 H64 N6 Ni3 O12, 2C3 H7 N O'
_chemical_formula_sum            'C52 H78 N8 Ni3 O14'
_chemical_formula_weight         1215.29
_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
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.500(3)
_cell_angle_beta                 107.030(2)
_cell_angle_gamma                101.690(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5860(12)
_cell_length_b                   11.8200(11)
_cell_length_c                   12.6520(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.9
_cell_volume                     1594.5(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2001)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
ω scans
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9225
_diffrn_reflns_theta_full        28.8
_diffrn_reflns_theta_max         28.8
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                2904
_reflns_number_total             8345
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6216.cif
_cod_data_source_block           I
_cod_database_code               2205817
_cod_database_fobs_code          2205817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Ni1 0.5000 0.5000 0.5000 0.0389(2) Uani d S 1 Ni
Ni2 0.73193(4) 0.70623(5) 0.63957(4) 0.04632(19) Uani d . 1 Ni
N1 0.8329(3) 0.8695(3) 0.6064(3) 0.0577(10) Uani d . 1 N
N2 0.8483(3) 0.7380(3) 0.8068(3) 0.0623(11) Uani d . 1 N
N3 0.9190(4) 0.4280(5) 0.5774(5) 0.0971(16) Uani d . 1 N
N4 0.4007(6) 0.8640(8) 1.0342(8) 0.153(3) Uani d . 1 N
O1 0.6251(2) 0.6487(2) 0.47653(19) 0.0446(7) Uani d . 1 O
O2 0.6364(2) 0.5338(2) 0.65326(19) 0.0414(7) Uani d . 1 O
O3 0.5666(2) 0.3577(3) 0.4259(2) 0.0520(8) Uani d . 1 O
O4 0.3937(3) 0.2026(3) 0.3229(2) 0.0599(8) Uani d . 1 O
O5 0.8768(2) 0.6200(3) 0.6126(2) 0.0617(9) Uani d . 1 O
O6 1.0591(3) 0.9073(4) 0.7761(3) 0.1068(14) Uani d . 1 O
O7 0.2493(4) 0.9619(5) 0.9748(4) 0.1404(19) Uani d . 1 O
H1 0.9034 0.8518 0.5991 0.069 Uiso calc R 1 H
H2A 0.9166 0.7152 0.7999 0.075 Uiso calc R 1 H
H6 1.1047 0.8930 0.8334 0.160 Uiso calc R 1 H
C1 0.6678(3) 0.6757(4) 0.3925(3) 0.0439(10) Uani d . 1 C
C2 0.6333(4) 0.5844(4) 0.2939(3) 0.0552(12) Uani d . 1 C
H2 0.5834 0.5104 0.2891 0.066 Uiso calc R 1 H
C3 0.6779(4) 0.6122(5) 0.2069(4) 0.0708(15) Uani d . 1 C
H3 0.6567 0.5561 0.1421 0.085 Uiso calc R 1 H
C4 0.7575(4) 0.7278(6) 0.2157(4) 0.0773(16) Uani d . 1 C
H4 0.7883 0.7428 0.1572 0.093 Uiso calc R 1 H
C5 0.7898(4) 0.8188(5) 0.3114(4) 0.0688(14) Uani d . 1 C
H5 0.8386 0.8928 0.3146 0.083 Uiso calc R 1 H
C6 0.7462(3) 0.7938(4) 0.3996(3) 0.0511(11) Uani d . 1 C
C7 0.7748(4) 0.9055(4) 0.4953(4) 0.0635(13) Uani d . 1 C
H7 0.8386 0.9671 0.4844 0.076 Uiso calc R 1 H
C8 0.6613(5) 0.9550(5) 0.4883(4) 0.0935(19) Uani d . 1 C
H8A 0.6842 1.0231 0.5462 0.140 Uiso calc R 1 H
H8B 0.5965 0.8964 0.4981 0.140 Uiso calc R 1 H
H8C 0.6319 0.9765 0.4160 0.140 Uiso calc R 1 H
C9 0.8820(4) 0.9797(4) 0.6961(4) 0.0795(16) Uani d . 1 C
H9A 0.9292 1.0420 0.6706 0.095 Uiso calc R 1 H
H9B 0.8130 1.0057 0.7107 0.095 Uiso calc R 1 H
C10 0.9639(4) 0.9533(5) 0.8017(4) 0.0718(16) Uani d . 1 C
H10 1.0047 1.0282 0.8541 0.086 Uiso calc R 1 H
C11 0.9034(5) 0.8668(5) 0.8660(4) 0.0861(18) Uani d . 1 C
H11A 0.9660 0.8686 0.9370 0.103 Uiso calc R 1 H
H11B 0.8376 0.8964 0.8833 0.103 Uiso calc R 1 H
C12 0.8009(4) 0.6513(5) 0.8764(4) 0.0707(15) Uani d . 1 C
H12 0.8672 0.6673 0.9491 0.085 Uiso calc R 1 H
C13 0.6880(5) 0.6782(5) 0.9019(4) 0.0929(18) Uani d . 1 C
H13A 0.7054 0.7606 0.9315 0.139 Uiso calc R 1 H
H13B 0.6695 0.6335 0.9563 0.139 Uiso calc R 1 H
H13C 0.6177 0.6576 0.8341 0.139 Uiso calc R 1 H
C14 0.7772(3) 0.5131(4) 0.8270(3) 0.0556(12) Uani d . 1 C
C15 0.8333(4) 0.4327(6) 0.8902(4) 0.0811(17) Uani d . 1 C
H15 0.8904 0.4650 0.9614 0.097 Uiso calc R 1 H
C16 0.8097(5) 0.3053(6) 0.8542(5) 0.0942(19) Uani d . 1 C
H16 0.8537 0.2614 0.8999 0.113 Uiso calc R 1 H
C17 0.7204(5) 0.2506(5) 0.7504(4) 0.0771(15) Uani d . 1 C
H17 0.6999 0.1697 0.7258 0.093 Uiso calc R 1 H
C18 0.6622(4) 0.3272(4) 0.6839(4) 0.0563(12) Uani d . 1 C
H18 0.6026 0.2929 0.6144 0.068 Uiso calc R 1 H
C19 0.6905(3) 0.4590(4) 0.7182(3) 0.0453(11) Uani d . 1 C
C20 0.8509(4) 0.5118(5) 0.5595(4) 0.0695(15) Uani d . 1 C
H20 0.7755 0.4874 0.5010 0.083 Uiso calc R 1 H
C21 1.0300(7) 0.4615(8) 0.6719(6) 0.184(4) Uani d . 1 C
H21A 1.0704 0.3981 0.6776 0.276 Uiso calc R 1 H
H21B 1.0095 0.4797 0.7390 0.276 Uiso calc R 1 H
H21C 1.0849 0.5295 0.6627 0.276 Uiso calc R 1 H
C22 0.8761(7) 0.2995(6) 0.5112(8) 0.179(4) Uani d . 1 C
H22A 0.9387 0.2584 0.5394 0.268 Uiso calc R 1 H
H22B 0.8636 0.3002 0.4328 0.268 Uiso calc R 1 H
H22C 0.7993 0.2607 0.5203 0.268 Uiso calc R 1 H
C23 0.5073(4) 0.2529(4) 0.3618(4) 0.0589(13) Uani d . 1 C
H23 0.5591 0.2095 0.3425 0.071 Uiso calc R 1 H
C24 0.3403(7) 0.9443(8) 1.0396(7) 0.142(3) Uani d . 1 C
H24 0.3738 0.9989 1.1065 0.170 Uiso calc R 1 H
C25 0.5019(8) 0.8507(14) 1.1191(11) 0.376(12) Uani d . 1 C
H25A 0.5303 0.7854 1.0931 0.564 Uiso calc R 1 H
H25B 0.4774 0.8366 1.1836 0.564 Uiso calc R 1 H
H25C 0.5680 0.9210 1.1394 0.564 Uiso calc R 1 H
C26 0.3528(15) 0.7737(10) 0.9371(13) 0.319(10) Uani d . 1 C
H26A 0.4068 0.7213 0.9425 0.478 Uiso calc R 1 H
H26B 0.3483 0.8080 0.8712 0.478 Uiso calc R 1 H
H26C 0.2710 0.7307 0.9320 0.478 Uiso calc R 1 H
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
Ni2 O1 Ni1 . . 97.68(10) yes
Ni1 O2 Ni2 . . 96.43(10) yes
O1 Ni1 O1 . 2_666 180.0 ?
O1 Ni1 O3 . . 99.04(10) yes
O1 Ni1 O3 2_666 . 80.96(10) yes
O1 Ni1 O3 . 2_666 80.96(10) ?
O1 Ni1 O3 2_666 2_666 99.04(10) ?
O2 Ni1 O2 2_666 . 180.0 ?
O2 Ni1 O1 2_666 . 98.87(9) yes
O2 Ni1 O1 . . 81.13(9) yes
O2 Ni1 O1 2_666 2_666 81.13(9) ?
O2 Ni1 O1 . 2_666 98.87(9) ?
O2 Ni1 O3 2_666 . 85.13(10) yes
O2 Ni1 O3 . . 94.87(10) yes
O2 Ni1 O3 2_666 2_666 94.87(10) ?
O2 Ni1 O3 . 2_666 85.13(10) ?
O3 Ni1 O3 . 2_666 180.00(13) ?
O1 Ni2 N2 . . 170.49(13) yes
O1 Ni2 O4 . 2_666 93.50(10) yes
N2 Ni2 O4 . 2_666 93.90(13) yes
O1 Ni2 O2 . . 81.25(10) yes
N2 Ni2 O2 . . 91.93(12) yes
O4 Ni2 O2 2_666 . 96.91(11) yes
O1 Ni2 N1 . . 93.56(11) yes
N2 Ni2 N1 . . 92.56(13) yes
O4 Ni2 N1 2_666 . 88.80(13) yes
O2 Ni2 N1 . . 172.48(11) yes
O1 Ni2 O5 . . 91.01(10) yes
N2 Ni2 O5 . . 81.80(13) yes
O4 Ni2 O5 2_666 . 175.14(11) yes
O2 Ni2 O5 . . 85.55(11) yes
N1 Ni2 O5 . . 89.13(13) yes
C1 O1 Ni2 . . 121.5(2) ?
C1 O1 Ni1 . . 135.1(2) ?
C19 O2 Ni1 . . 131.4(2) ?
C19 O2 Ni2 . . 125.6(2) ?
C23 O3 Ni1 . . 132.4(3) ?
C23 O4 Ni2 . 2_666 117.5(3) ?
C20 O5 Ni2 . . 122.9(3) ?
C10 O6 H6 . . 109.5 ?
O1 C1 C2 . . 117.2(4) ?
O1 C1 C6 . . 121.5(4) ?
C2 C1 C6 . . 121.4(4) ?
C3 C2 C1 . . 117.2(4) ?
C3 C2 H2 . . 121.4 ?
C1 C2 H2 . . 121.4 ?
C2 C3 C4 . . 121.0(5) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 122.0(4) ?
C5 C4 H4 . . 119.0 ?
C3 C4 H4 . . 119.0 ?
C6 C5 C4 . . 118.3(5) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
C5 C6 C1 . . 120.0(4) ?
C5 C6 C7 . . 113.8(4) ?
C1 C6 C7 . . 125.7(4) ?
N1 C7 C8 . . 115.3(4) ?
N1 C7 C6 . . 106.4(3) ?
C8 C7 C6 . . 112.9(3) ?
N1 C7 H7 . . 107.3 ?
C8 C7 H7 . . 107.3 ?
C6 C7 H7 . . 107.3 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 N1 . . 109.0(4) ?
C10 C9 H9A . . 109.9 ?
N1 C9 H9A . . 109.9 ?
C10 C9 H9B . . 109.9 ?
N1 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O6 C10 C9 . . 108.7(4) ?
O6 C10 C11 . . 106.9(4) ?
C9 C10 C11 . . 118.7(4) ?
O6 C10 H10 . . 107.3 ?
C9 C10 H10 . . 107.3 ?
C11 C10 H10 . . 107.3 ?
N2 C11 C10 . . 117.3(4) ?
N2 C11 H11A . . 108.0 ?
C10 C11 H11A . . 108.0 ?
N2 C11 H11B . . 108.0 ?
C10 C11 H11B . . 108.0 ?
H11A C11 H11B . . 107.2 ?
C13 C12 N2 . . 110.8(4) ?
C13 C12 C14 . . 111.7(4) ?
N2 C12 C14 . . 116.0(4) ?
C13 C12 H12 . . 105.8 ?
N2 C12 H12 . . 105.8 ?
C14 C12 H12 . . 105.8 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C19 C14 C15 . . 114.2(4) ?
C19 C14 C12 . . 121.8(4) ?
C15 C14 C12 . . 123.8(4) ?
C14 C15 C16 . . 127.0(4) ?
C14 C15 H15 . . 116.5 ?
C16 C15 H15 . . 116.5 ?
C17 C16 C15 . . 119.2(5) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C16 C17 C18 . . 115.9(5) ?
C16 C17 H17 . . 122.1 ?
C18 C17 H17 . . 122.1 ?
C17 C18 C19 . . 125.0(4) ?
C17 C18 H18 . . 117.5 ?
C19 C18 H18 . . 117.5 ?
O2 C19 C14 . . 116.2(4) ?
O2 C19 C18 . . 125.3(3) ?
C14 C19 C18 . . 118.5(4) ?
O5 C20 N3 . . 129.7(5) ?
O5 C20 H20 . . 115.2 ?
N3 C20 H20 . . 115.2 ?
N3 C21 H21A . . 109.5 ?
N3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C22 H22A . . 109.5 ?
N3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O4 C23 O3 . . 131.1(4) ?
O4 C23 H23 . . 114.5 ?
O3 C23 H23 . . 114.5 ?
O7 C24 N4 . . 132.4(10) ?
O7 C24 H24 . . 113.8 ?
N4 C24 H24 . . 113.8 ?
N4 C25 H25A . . 109.5 ?
N4 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
N4 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N4 C26 H26A . . 109.5 ?
N4 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N4 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C9 N1 C7 . . 107.3(3) ?
C9 N1 Ni2 . . 120.0(3) ?
C7 N1 Ni2 . . 117.0(2) ?
C9 N1 H1 . . 103.4 ?
C7 N1 H1 . . 103.4 ?
Ni2 N1 H1 . . 103.4 ?
C11 N2 C12 . . 116.5(3) ?
C11 N2 Ni2 . . 117.2(3) ?
C12 N2 Ni2 . . 112.9(2) ?
C11 N2 H2A . . 102.4 ?
C12 N2 H2A . . 102.4 ?
Ni2 N2 H2A . . 102.4 ?
C20 N3 C21 . . 115.5(6) ?
C20 N3 C22 . . 125.0(6) ?
C21 N3 C22 . . 119.1(6) ?
C24 N4 C25 . . 126.1(12) ?
C24 N4 C26 . . 117.7(10) ?
C25 N4 C26 . . 115.9(10) ?
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
Ni1 Ni2 . 3.1421(6) yes
Ni1 O1 . 2.148(3) yes
Ni1 O1 2_666 2.148(3) ?
Ni1 O2 2_666 2.047(2) ?
Ni1 O2 . 2.047(2) yes
Ni1 O3 . 2.213(3) yes
Ni1 O3 2_666 2.213(3) ?
Ni2 O1 . 2.024(2) yes
Ni2 O2 . 2.165(3) yes
Ni2 O4 2_666 2.105(3) yes
Ni2 O5 . 2.218(3) yes
Ni2 N1 . 2.196(3) yes
Ni2 N2 . 2.093(3) yes
O6 H6 . 0.8200 ?
N1 H1 . 0.9100 ?
N2 H2A . 0.9100 ?
C1 O1 . 1.341(4) ?
C1 C2 . 1.453(5) ?
C1 C6 . 1.480(6) ?
C2 C3 . 1.390(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.458(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.428(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.390(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.595(6) ?
C7 N1 . 1.519(5) ?
C7 C8 . 1.527(6) ?
C7 H7 . 0.9800 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.501(6) ?
C9 N1 . 1.516(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O6 . 1.426(6) ?
C10 C11 . 1.559(6) ?
C10 H10 . 0.9800 ?
C11 N2 . 1.533(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.521(7) ?
C12 N2 . 1.545(5) ?
C12 C14 . 1.618(6) ?
C12 H12 . 0.9800 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C19 . 1.429(5) ?
C14 C15 . 1.444(6) ?
C15 C16 . 1.468(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.398(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.439(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.510(6) ?
C18 H18 . 0.9300 ?
C19 O2 . 1.392(4) ?
C20 O5 . 1.308(6) ?
C20 N3 . 1.385(6) ?
C20 H20 . 0.9300 ?
C21 N3 . 1.423(8) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 N3 . 1.555(8) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 O4 . 1.251(5) ?
C23 O3 . 1.329(5) ?
C23 H23 . 0.9300 ?
C24 O7 . 1.204(7) ?
C24 N4 . 1.294(9) ?
C24 H24 . 0.9300 ?
C25 N4 . 1.390(10) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 N4 . 1.421(12) ?
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
O6 H6 O7 1_556 0.82 2.01 2.721(6) 145
N1 H1 O6 . 0.91 2.35 2.773(5) 108
N2 H2 O5 . 0.91 2.37 2.825(5) 110
