#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017380.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_2017380
loop_
_publ_author_name
'Atria, Ana María'
'Astete, Alan'
'Garland, Maria Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Two isomorphous crotonatolanthanide complexes:
 tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)Ln]--2,6-diaminopurine
 (1/2) (Ln = Dy and Ho)
;
_journal_coeditor_code           FG3130
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m411
_journal_page_last               m414
_journal_paper_doi               10.1107/S0108270109037512
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ho2 (C4 H5 O2)6 (H2 O)4], 2C5 H6 N6'
_chemical_formula_moiety         'C24 H38 Ho2 O16, 2(C5 H6 N6)'
_chemical_formula_sum            'C34 H50 Ho2 N12 O16'
_chemical_formula_weight         1212.72
_chemical_name_systematic
;
tetra-μ-but-2-enoato-bis[diaqua(μ₂-but-2-enoato)holmium(III)]--2,6-
diaminopurine (1/2)
;
_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                101.360(3)
_cell_angle_beta                 107.537(4)
_cell_angle_gamma                106.518(4)
_cell_formula_units_Z            1
_cell_length_a                   8.644(2)
_cell_length_b                   11.141(3)
_cell_length_c                   13.412(3)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.02
_cell_volume                     1122.9(5)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  .65
_exptl_absorpt_correction_T_min  .40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.523
_refine_diff_density_min         -1.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+0.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                4337
_reflns_number_total             4612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3130.cif
_cod_data_source_block           II
_cod_database_code               2017380
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
Ho Ho1 0.25679(2) 0.110951(16) 0.062756(13) 0.01423(7) Uani d . 1 . .
O O11 0.1172(3) 0.2539(3) 0.1150(2) 0.0203(6) Uani d . 1 . .
O O21 0.2634(3) 0.3097(3) 0.0114(2) 0.0191(6) Uani d . 1 . .
C C11 0.1800(5) 0.3367(4) 0.0702(3) 0.0157(7) Uani d . 1 . .
C C21 0.1596(5) 0.4651(4) 0.0899(3) 0.0212(8) Uani d . 1 . .
H H21 0.1924 0.5211 0.0488 0.025 Uiso calc R 1 . .
C C31 0.0962(5) 0.5045(4) 0.1641(3) 0.0250(9) Uani d . 1 . .
H H31 0.0583 0.4445 0.2009 0.030 Uiso calc R 1 . .
C C41 0.0799(6) 0.6356(5) 0.1939(4) 0.0364(11) Uani d . 1 . .
H H41A 0.1212 0.6875 0.1495 0.055 Uiso calc R 1 . .
H H41B 0.1505 0.6823 0.2720 0.055 Uiso calc R 1 . .
H H41C -0.0425 0.6231 0.1796 0.055 Uiso calc R 1 . .
O O12 0.5457(3) 0.0963(3) 0.1628(2) 0.0194(6) Uani d . 1 . .
O O22 0.5145(3) 0.2871(3) 0.1949(2) 0.0198(6) Uani d . 1 . .
C C12 0.6114(5) 0.2200(4) 0.2118(3) 0.0177(8) Uani d . 1 . .
C C22 0.7958(5) 0.2892(5) 0.2868(4) 0.0277(9) Uani d . 1 . .
H H22 0.8329 0.3799 0.3258 0.033 Uiso calc R 1 . .
C C32 0.9114(6) 0.2328(5) 0.3029(4) 0.0295(10) Uani d . 1 . .
H H32 0.8723 0.1417 0.2646 0.035 Uiso calc R 1 . .
C C42 1.1007(6) 0.3005(6) 0.3767(4) 0.0393(12) Uani d . 1 . .
H H42A 1.1228 0.3919 0.4151 0.059 Uiso calc R 1 . .
H H42B 1.1726 0.2994 0.3326 0.059 Uiso calc R 1 . .
H H42C 1.1301 0.2546 0.4307 0.059 Uiso calc R 1 . .
O O13 0.2536(3) 0.0706(3) 0.2318(2) 0.0194(6) Uani d . 1 . .
O O23 0.0009(3) -0.0248(3) 0.0934(2) 0.0170(5) Uani d . 1 . .
C C13 0.0970(5) -0.0048(4) 0.1952(3) 0.0162(7) Uani d . 1 . .
C C23 0.0178(5) -0.0754(4) 0.2600(3) 0.0206(8) Uani d . 1 . .
H H23 -0.1026 -0.1293 0.2275 0.025 Uiso calc R 1 . .
C C33 0.1089(5) -0.0663(4) 0.3625(3) 0.0202(8) Uani d . 1 . .
H H33 0.2263 -0.0058 0.3960 0.024 Uiso calc R 1 . .
C C43 0.0396(6) -0.1452(5) 0.4295(4) 0.0291(10) Uani d . 1 . .
H H43A -0.0820 -0.2034 0.3859 0.044 Uiso calc R 1 . .
H H43B 0.0460 -0.0852 0.4961 0.044 Uiso calc R 1 . .
H H43C 0.1098 -0.1982 0.4502 0.044 Uiso calc R 1 . .
O O1W 0.2294(3) -0.1121(3) -0.0002(2) 0.0208(6) Uani d . 1 . .
H H1WA 0.1305 -0.1700 -0.0426 0.025 Uiso d R 1 . .
H H1WB 0.3111 -0.1395 0.0013 0.025 Uiso d R 1 . .
O O2W 0.4071(3) 0.1132(3) -0.0584(2) 0.0185(6) Uani d . 1 . .
H H2WA 0.4016 0.0379 -0.0902 0.022 Uiso d R 1 . .
H H2WB 0.4113 0.1616 -0.0997 0.022 Uiso d R 1 . .
N N1 0.5042(4) 0.8160(3) 0.4581(3) 0.0194(7) Uani d . 1 . .
C C2 0.4952(5) 0.6949(4) 0.4698(3) 0.0197(8) Uani d . 1 . .
N N2 0.4659(5) 0.6736(4) 0.5604(3) 0.0258(8) Uani d . 1 . .
H H2A 0.4848 0.6049 0.5771 0.031 Uiso d R 1 . .
H H2B 0.5141 0.7467 0.6161 0.031 Uiso d R 1 . .
N N3 0.5087(4) 0.5965(3) 0.4029(3) 0.0191(7) Uani d . 1 . .
C C4 0.5350(5) 0.6282(4) 0.3158(3) 0.0166(7) Uani d . 1 . .
C C5 0.5453(5) 0.7452(4) 0.2924(3) 0.0174(8) Uani d . 1 . .
C C6 0.5279(5) 0.8428(4) 0.3685(3) 0.0183(8) Uani d . 1 . .
N N6 0.5404(5) 0.9631(3) 0.3591(3) 0.0240(7) Uani d . 1 . .
H H6A 0.5229 1.0183 0.4073 0.029 Uiso d R 1 . .
H H6B 0.5355 0.9754 0.2954 0.029 Uiso d R 1 . .
N N7 0.5741(4) 0.7403(3) 0.1949(3) 0.0207(7) Uani d . 1 . .
C C8 0.5838(5) 0.6241(4) 0.1642(3) 0.0197(8) Uani d . 1 . .
H H8 0.6031 0.5928 0.0995 0.024 Uiso calc R 1 . .
N N9 0.5632(4) 0.5530(3) 0.2341(3) 0.0186(7) Uani d . 1 . .
H H9 0.5673 0.4740 0.2280 0.022 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'
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'
Ho Ho -0.2175 4.6783 '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
O23 Ho1 O2W 2 . 87.01(9) ?
O23 Ho1 O11 2 . 81.00(9) ?
O2W Ho1 O11 . . 129.89(9) ?
O23 Ho1 O1W 2 . 78.12(9) ?
O2W Ho1 O1W . . 76.17(9) ?
O11 Ho1 O1W . . 145.46(9) ?
O23 Ho1 O22 2 . 152.83(9) ?
O2W Ho1 O22 . . 86.56(9) ?
O11 Ho1 O22 . . 83.03(9) ?
O1W Ho1 O22 . . 125.53(9) ?
O23 Ho1 O13 2 . 119.94(9) ?
O2W Ho1 O13 . . 144.35(9) ?
O11 Ho1 O13 . . 80.47(9) ?
O1W Ho1 O13 . . 86.51(9) ?
O22 Ho1 O13 . . 78.49(9) ?
O23 Ho1 O21 2 . 80.23(9) ?
O2W Ho1 O21 . . 75.54(9) ?
O11 Ho1 O21 . . 54.56(9) ?
O1W Ho1 O21 . . 144.99(9) ?
O22 Ho1 O21 . . 72.60(9) ?
O13 Ho1 O21 . . 128.31(9) ?
O23 Ho1 O23 2 . 66.89(10) ?
O2W Ho1 O23 . . 143.26(9) ?
O11 Ho1 O23 . . 73.05(9) ?
O1W Ho1 O23 . . 73.54(9) ?
O22 Ho1 O23 . . 128.27(9) ?
O13 Ho1 O23 . . 53.09(8) ?
O21 Ho1 O23 . . 121.62(9) ?
O23 Ho1 O12 2 . 147.64(9) ?
O2W Ho1 O12 . . 73.02(9) ?
O11 Ho1 O12 . . 131.33(9) ?
O1W Ho1 O12 . . 72.60(9) ?
O22 Ho1 O12 . . 52.94(9) ?
O13 Ho1 O12 . . 72.14(9) ?
O21 Ho1 O12 . . 117.37(9) ?
O23 Ho1 O12 . . 115.96(9) ?
O23 Ho1 C11 2 . 81.37(10) ?
O2W Ho1 C11 . . 102.77(10) ?
O11 Ho1 C11 . . 27.45(10) ?
O1W Ho1 C11 . . 159.49(10) ?
O22 Ho1 C11 . . 74.39(10) ?
O13 Ho1 C11 . . 103.99(10) ?
O21 Ho1 C11 . . 27.24(10) ?
O23 Ho1 C11 . . 98.47(10) ?
O12 Ho1 C11 . . 127.17(10) ?
O23 Ho1 C13 2 . 94.11(10) ?
O2W Ho1 C13 . . 153.41(10) ?
O11 Ho1 C13 . . 76.31(10) ?
O1W Ho1 C13 . . 78.08(10) ?
O22 Ho1 C13 . . 103.29(10) ?
O13 Ho1 C13 . . 25.90(10) ?
O21 Ho1 C13 . . 130.86(10) ?
O23 Ho1 C13 . . 27.22(9) ?
O12 Ho1 C13 . . 93.08(10) ?
C11 Ho1 C13 . . 103.66(11) ?
O23 Ho1 C12 2 . 165.03(10) ?
O2W Ho1 C12 . . 78.08(10) ?
O11 Ho1 C12 . . 107.65(10) ?
O1W Ho1 C12 . . 99.19(10) ?
O22 Ho1 C12 . . 26.34(10) ?
O13 Ho1 C12 . . 74.22(9) ?
O21 Ho1 C12 . . 94.70(10) ?
O23 Ho1 C12 . . 126.84(9) ?
O12 Ho1 C12 . . 26.62(10) ?
C11 Ho1 C12 . . 100.60(11) ?
C13 Ho1 C12 . . 99.77(10) ?
C11 O11 Ho1 . . 93.6(2) ?
C11 O21 Ho1 . . 91.2(2) ?
O21 C11 O11 . . 120.1(3) ?
O21 C11 C21 . . 120.0(3) ?
O11 C11 C21 . . 119.9(3) ?
O21 C11 Ho1 . . 61.59(19) ?
O11 C11 Ho1 . . 58.90(19) ?
C21 C11 Ho1 . . 171.8(3) ?
C31 C21 C11 . . 121.5(4) ?
C31 C21 H21 . . 119.3 ?
C11 C21 H21 . . 119.3 ?
C21 C31 C41 . . 125.2(4) ?
C21 C31 H31 . . 117.4 ?
C41 C31 H31 . . 117.4 ?
C31 C41 H41A . . 109.5 ?
C31 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C31 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C12 O12 Ho1 . . 91.0(2) ?
C12 O22 Ho1 . . 97.2(2) ?
O22 C12 O12 . . 118.8(3) ?
O22 C12 C22 . . 118.4(4) ?
O12 C12 C22 . . 122.8(4) ?
O22 C12 Ho1 . . 56.45(19) ?
O12 C12 Ho1 . . 62.38(19) ?
C22 C12 Ho1 . . 174.2(3) ?
C32 C22 C12 . . 123.8(4) ?
C32 C22 H22 . . 118.1 ?
C12 C22 H22 . . 118.1 ?
C22 C32 C42 . . 125.3(5) ?
C22 C32 H32 . . 117.3 ?
C42 C32 H32 . . 117.3 ?
C32 C42 H42A . . 109.5 ?
C32 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C32 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C13 O13 Ho1 . . 97.2(2) ?
C13 O23 Ho1 . 2 155.5(2) ?
C13 O23 Ho1 . . 91.4(2) ?
Ho1 O23 Ho1 2 . 113.11(10) ?
O13 C13 O23 . . 118.2(3) ?
O13 C13 C23 . . 123.4(3) ?
O23 C13 C23 . . 118.3(3) ?
O13 C13 Ho1 . . 56.93(19) ?
O23 C13 Ho1 . . 61.41(19) ?
C23 C13 Ho1 . . 174.7(3) ?
C33 C23 C13 . . 122.3(4) ?
C33 C23 H23 . . 118.9 ?
C13 C23 H23 . . 118.9 ?
C23 C33 C43 . . 124.8(4) ?
C23 C33 H33 . . 117.6 ?
C43 C33 H33 . . 117.6 ?
C33 C43 H43A . . 109.5 ?
C33 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C33 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
Ho1 O1W H1WA . . 119.5 ?
Ho1 O1W H1WB . . 126.5 ?
H1WA O1W H1WB . . 112.2 ?
Ho1 O2W H2WA . . 113.6 ?
Ho1 O2W H2WB . . 125.8 ?
H2WA O2W H2WB . . 110.5 ?
C6 N1 C2 . . 118.6(3) ?
N3 C2 N2 . . 116.9(4) ?
N3 C2 N1 . . 127.8(4) ?
N2 C2 N1 . . 115.2(4) ?
C2 N2 H2A . . 115.5 ?
C2 N2 H2B . . 111.5 ?
H2A N2 H2B . . 114.5 ?
C2 N3 C4 . . 111.6(3) ?
N3 C4 N9 . . 127.1(3) ?
N3 C4 C5 . . 127.2(4) ?
N9 C4 C5 . . 105.7(3) ?
C4 C5 N7 . . 110.0(3) ?
C4 C5 C6 . . 116.6(3) ?
N7 C5 C6 . . 133.4(4) ?
N6 C6 N1 . . 118.1(4) ?
N6 C6 C5 . . 123.7(4) ?
N1 C6 C5 . . 118.2(3) ?
C6 N6 H6A . . 119.4 ?
C6 N6 H6B . . 117.8 ?
H6A N6 H6B . . 120.5 ?
C8 N7 C5 . . 104.2(3) ?
N7 C8 N9 . . 113.2(3) ?
N7 C8 H8 . . 123.4 ?
N9 C8 H8 . . 123.4 ?
C8 N9 C4 . . 106.8(3) ?
C8 N9 H9 . . 126.6 ?
C4 N9 H9 . . 126.6 ?
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
Ho1 O23 2 2.335(3) ?
Ho1 O2W . 2.365(3) ?
Ho1 O11 . 2.376(3) ?
Ho1 O1W . 2.380(3) ?
Ho1 O22 . 2.391(3) ?
Ho1 O13 . 2.403(3) ?
Ho1 O21 . 2.436(3) ?
Ho1 O23 . 2.498(3) ?
Ho1 O12 . 2.522(3) ?
Ho1 C11 . 2.769(4) ?
Ho1 C13 . 2.844(4) ?
Ho1 C12 . 2.846(4) ?
O11 C11 . 1.279(4) ?
O21 C11 . 1.268(4) ?
C11 C21 . 1.472(5) ?
C21 C31 . 1.333(6) ?
C21 H21 . 0.9500 ?
C31 C41 . 1.494(6) ?
C31 H31 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
O12 C12 . 1.275(5) ?
O22 C12 . 1.273(5) ?
C12 C22 . 1.475(5) ?
C22 C32 . 1.312(6) ?
C22 H22 . 0.9500 ?
C32 C42 . 1.501(6) ?
C32 H32 . 0.9500 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
O13 C13 . 1.252(5) ?
O23 C13 . 1.302(4) ?
C13 C23 . 1.471(5) ?
C23 C33 . 1.330(5) ?
C23 H23 . 0.9500 ?
C33 C43 . 1.508(5) ?
C33 H33 . 0.9500 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
O1W H1WA . 0.8477 ?
O1W H1WB . 0.8416 ?
O2W H2WA . 0.8443 ?
O2W H2WB . 0.8474 ?
N1 C6 . 1.353(5) ?
N1 C2 . 1.372(5) ?
C2 N3 . 1.330(5) ?
C2 N2 . 1.364(5) ?
N2 H2A . 0.8818 ?
N2 H2B . 0.8803 ?
N3 C4 . 1.348(5) ?
C4 N9 . 1.370(5) ?
C4 C5 . 1.385(5) ?
C5 N7 . 1.397(5) ?
C5 C6 . 1.412(6) ?
C6 N6 . 1.348(5) ?
N6 H6A . 0.8802 ?
N6 H6B . 0.8814 ?
N7 C8 . 1.314(5) ?
C8 N9 . 1.360(5) ?
C8 H8 . 0.9500 ?
N9 H9 . 0.8800 ?
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
N9 H9 O22 . 0.88 1.93 2.788(4) 165.7
N6 H6B O12 1_565 0.88 2.44 3.272(4) 157.4
N6 H6A N1 2_676 0.88 2.43 3.308(5) 175.4
N2 H2A N3 2_666 0.88 2.33 3.199(5) 170.6
N2 H2B O13 2_666 0.88 2.43 3.262(5) 157.6
O1W H1WB O2W 2_655 0.84 2.23 3.005(4) 152.4
O1W H1WA O11 2 0.85 1.91 2.722(4) 159.8
O2W H2WB N7 2_665 0.85 1.85 2.693(4) 176.1
O2W H2WA O12 2_655 0.84 1.86 2.678(4) 161.9
C8 H8 O21 2_665 0.95 2.38 3.136(5) 135.9
C23 H23 N7 1_445 0.95 2.61 3.534(5) 164.0
C33 H33 N1 2_666 0.95 2.56 3.457(5) 157.8
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
O23 Ho1 O11 C11 2 . . . -88.6(2) ?
O2W Ho1 O11 C11 . . . . -10.2(3) ?
O1W Ho1 O11 C11 . . . . -141.9(2) ?
O22 Ho1 O11 C11 . . . . 69.4(2) ?
O13 Ho1 O11 C11 . . . . 148.8(2) ?
O21 Ho1 O11 C11 . . . . -4.22(19) ?
O23 Ho1 O11 C11 . . . . -157.0(2) ?
O12 Ho1 O11 C11 . . . . 93.0(2) ?
C13 Ho1 O11 C11 . . . . 174.9(2) ?
C12 Ho1 O11 C11 . . . . 78.8(2) ?
O23 Ho1 O21 C11 2 . . . 90.1(2) ?
O2W Ho1 O21 C11 . . . . 179.5(2) ?
O11 Ho1 O21 C11 . . . . 4.25(19) ?
O1W Ho1 O21 C11 . . . . 142.5(2) ?
O22 Ho1 O21 C11 . . . . -89.6(2) ?
O13 Ho1 O21 C11 . . . . -30.5(2) ?
O23 Ho1 O21 C11 . . . . 35.1(2) ?
O12 Ho1 O21 C11 . . . . -118.7(2) ?
C13 Ho1 O21 C11 . . . . 3.1(3) ?
C12 Ho1 O21 C11 . . . . -104.1(2) ?
Ho1 O21 C11 O11 . . . . -7.5(3) ?
Ho1 O21 C11 C21 . . . . 170.8(3) ?
Ho1 O11 C11 O21 . . . . 7.7(3) ?
Ho1 O11 C11 C21 . . . . -170.5(3) ?
O23 Ho1 C11 O21 2 . . . -85.4(2) ?
O2W Ho1 C11 O21 . . . . -0.5(2) ?
O11 Ho1 C11 O21 . . . . -172.5(3) ?
O1W Ho1 C11 O21 . . . . -85.1(3) ?
O22 Ho1 C11 O21 . . . . 82.2(2) ?
O13 Ho1 C11 O21 . . . . 155.8(2) ?
O23 Ho1 C11 O21 . . . . -150.3(2) ?
O12 Ho1 C11 O21 . . . . 77.8(2) ?
C13 Ho1 C11 O21 . . . . -177.6(2) ?
C12 Ho1 C11 O21 . . . . 79.5(2) ?
O23 Ho1 C11 O11 2 . . . 87.1(2) ?
O2W Ho1 C11 O11 . . . . 172.0(2) ?
O1W Ho1 C11 O11 . . . . 87.4(3) ?
O22 Ho1 C11 O11 . . . . -105.3(2) ?
O13 Ho1 C11 O11 . . . . -31.8(2) ?
O21 Ho1 C11 O11 . . . . 172.5(3) ?
O23 Ho1 C11 O11 . . . . 22.2(2) ?
O12 Ho1 C11 O11 . . . . -109.8(2) ?
C13 Ho1 C11 O11 . . . . -5.1(2) ?
C12 Ho1 C11 O11 . . . . -108.0(2) ?
O21 C11 C21 C31 . . . . -169.8(4) ?
O11 C11 C21 C31 . . . . 8.4(6) ?
C11 C21 C31 C41 . . . . 176.5(4) ?
O23 Ho1 O12 C12 2 . . . 151.6(2) ?
O2W Ho1 O12 C12 . . . . 97.3(2) ?
O11 Ho1 O12 C12 . . . . -31.3(2) ?
O1W Ho1 O12 C12 . . . . 177.7(2) ?
O22 Ho1 O12 C12 . . . . -1.43(19) ?
O13 Ho1 O12 C12 . . . . -90.3(2) ?
O21 Ho1 O12 C12 . . . . 34.2(2) ?
O23 Ho1 O12 C12 . . . . -121.1(2) ?
C11 Ho1 O12 C12 . . . . 3.9(3) ?
C13 Ho1 O12 C12 . . . . -105.8(2) ?
O23 Ho1 O22 C12 2 . . . -146.4(2) ?
O2W Ho1 O22 C12 . . . . -69.8(2) ?
O11 Ho1 O22 C12 . . . . 159.3(2) ?
O1W Ho1 O22 C12 . . . . 0.5(3) ?
O13 Ho1 O22 C12 . . . . 77.6(2) ?
O21 Ho1 O22 C12 . . . . -145.7(2) ?
O23 Ho1 O22 C12 . . . . 97.4(2) ?
O12 Ho1 O22 C12 . . . . 1.4(2) ?
C11 Ho1 O22 C12 . . . . -174.1(2) ?
C13 Ho1 O22 C12 . . . . 85.2(2) ?
Ho1 O22 C12 O12 . . . . -2.6(4) ?
O23 Ho1 C12 O12 2 . . . -80.5(4) ?
O2W Ho1 C12 O12 . . . . -75.8(2) ?
O11 Ho1 C12 O12 . . . . 155.8(2) ?
O1W Ho1 C12 O12 . . . . -2.2(2) ?
O22 Ho1 C12 O12 . . . . 177.4(4) ?
O13 Ho1 C12 O12 . . . . 81.5(2) ?
O21 Ho1 C12 O12 . . . . -150.0(2) ?
O23 Ho1 C12 O12 . . . . 74.1(2) ?
C11 Ho1 C12 O12 . . . . -176.8(2) ?
C13 Ho1 C12 O12 . . . . 77.2(2) ?
O22 C12 C22 C32 . . . . -173.6(4) ?
O12 C12 C22 C32 . . . . 5.8(7) ?
C12 C22 C32 C42 . . . . 178.8(4) ?
O23 Ho1 O13 C13 2 . . . 4.5(3) ?
O2W Ho1 O13 C13 . . . . -129.9(2) ?
O11 Ho1 O13 C13 . . . . 78.3(2) ?
O1W Ho1 O13 C13 . . . . -69.6(2) ?
O22 Ho1 O13 C13 . . . . 163.0(2) ?
O21 Ho1 O13 C13 . . . . 106.4(2) ?
O23 Ho1 O13 C13 . . . . 2.4(2) ?
O12 Ho1 O13 C13 . . . . -142.5(2) ?
C11 Ho1 O13 C13 . . . . 92.5(2) ?
C12 Ho1 O13 C13 . . . . -170.2(2) ?
O23 Ho1 O23 C13 2 . . . 179.8(3) ?
O2W Ho1 O23 C13 . . . . 131.6(2) ?
O11 Ho1 O23 C13 . . . . -93.0(2) ?
O1W Ho1 O23 C13 . . . . 95.9(2) ?
O22 Ho1 O23 C13 . . . . -26.7(2) ?
O13 Ho1 O23 C13 . . . . -2.3(2) ?
O21 Ho1 O23 C13 . . . . -118.9(2) ?
O12 Ho1 O23 C13 . . . . 35.3(2) ?
C11 Ho1 O23 C13 . . . . -103.4(2) ?
C12 Ho1 O23 C13 . . . . 6.7(3) ?
O23 Ho1 O23 Ho1 2 . . 2 0.0 ?
O2W Ho1 O23 Ho1 . . . 2 -48.19(19) ?
O11 Ho1 O23 Ho1 . . . 2 87.26(12) ?
O1W Ho1 O23 Ho1 . . . 2 -83.84(12) ?
O22 Ho1 O23 Ho1 . . . 2 153.56(10) ?
O13 Ho1 O23 Ho1 . . . 2 177.97(16) ?
O21 Ho1 O23 Ho1 . . . 2 61.35(14) ?
O12 Ho1 O23 Ho1 . . . 2 -144.45(10) ?
C11 Ho1 O23 Ho1 . . . 2 76.79(12) ?
C13 Ho1 O23 Ho1 . . . 2 -179.8(3) ?
C12 Ho1 O23 Ho1 . . . 2 -173.08(11) ?
Ho1 O13 C13 O23 . . . . -4.1(4) ?
Ho1 O13 C13 C23 . . . . 173.7(3) ?
Ho1 O23 C13 O13 2 . . . -176.6(4) ?
Ho1 O23 C13 O13 . . . . 3.9(3) ?
Ho1 O23 C13 C23 2 . . . 5.5(8) ?
Ho1 O23 C13 C23 . . . . -174.0(3) ?
Ho1 O23 C13 Ho1 2 . . . 179.5(6) ?
O23 Ho1 C13 O13 2 . . . -176.1(2) ?
O2W Ho1 C13 O13 . . . . 92.4(3) ?
O11 Ho1 C13 O13 . . . . -96.4(2) ?
O1W Ho1 C13 O13 . . . . 107.0(2) ?
O22 Ho1 C13 O13 . . . . -17.1(2) ?
O21 Ho1 C13 O13 . . . . -95.5(2) ?
O23 Ho1 C13 O13 . . . . -175.9(4) ?
O12 Ho1 C13 O13 . . . . 35.5(2) ?
C11 Ho1 C13 O13 . . . . -94.0(2) ?
C12 Ho1 C13 O13 . . . . 9.6(2) ?
O13 C13 C23 C33 . . . . -1.6(6) ?
O23 C13 C23 C33 . . . . 176.3(4) ?
C13 C23 C33 C43 . . . . -174.3(4) ?
C6 N1 C2 N3 . . . . 0.6(6) ?
C6 N1 C2 N2 . . . . -178.1(3) ?
N2 C2 N3 C4 . . . . 179.1(3) ?
N1 C2 N3 C4 . . . . 0.4(6) ?
C2 N3 C4 N9 . . . . 176.5(4) ?
C2 N3 C4 C5 . . . . -1.1(5) ?
N3 C4 C5 N7 . . . . 179.9(4) ?
N9 C4 C5 N7 . . . . 1.9(4) ?
N3 C4 C5 C6 . . . . 0.7(6) ?
N9 C4 C5 C6 . . . . -177.3(3) ?
C2 N1 C6 N6 . . . . -178.6(3) ?
C2 N1 C6 C5 . . . . -1.1(5) ?
C4 C5 C6 N6 . . . . 177.8(4) ?
N7 C5 C6 N6 . . . . -1.1(7) ?
C4 C5 C6 N1 . . . . 0.5(5) ?
N7 C5 C6 N1 . . . . -178.5(4) ?
C4 C5 N7 C8 . . . . -1.2(4) ?
C6 C5 N7 C8 . . . . 177.8(4) ?
C5 N7 C8 N9 . . . . 0.1(4) ?
N7 C8 N9 C4 . . . . 1.1(5) ?
N3 C4 N9 C8 . . . . -179.8(4) ?
C5 C4 N9 C8 . . . . -1.8(4) ?
