#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/54/2235464.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_2235464
loop_
_publ_author_name
'Li, Dong-Ying'
'Li, Guo-Ting'
_publ_section_title
;
 catena-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ²O,O']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ²O:O']]
 monohydrate]
;
_journal_coeditor_code           HB6834
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m928
_journal_page_last               m929
_journal_paper_doi               10.1107/S1600536812026153
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Gd (C12 H8 N O2)3 (H2 O)2], H2 O'
_chemical_formula_moiety         'C36 H28 Gd N3 O8, H2 O'
_chemical_formula_sum            'C36 H30 Gd N3 O9'
_chemical_formula_weight         805.88
_chemical_name_systematic
;
catena-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-
κ²O,O']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-
κ²O:O']] monohydrate]
;
_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                118.019(5)
_cell_angle_beta                 104.240(5)
_cell_angle_gamma                90.089(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7252(5)
_cell_length_b                   13.9535(6)
_cell_length_c                   14.0829(8)
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.90
_cell_volume                     1619.84(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    '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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_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)+(0.0298P)²+0.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4844
_reflns_number_total             5702
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6834.cif
_cod_data_source_block           I
_cod_original_cell_volume        1619.84(14)
_cod_database_code               2235464
_cod_database_fobs_code          2235464
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_symmetry_multiplicity
Gd Gd1 0.252518(15) -0.002199(12) 0.002647(12) 0.01875(6) Uani d . 1 1
O O1 0.2075(2) 0.17870(18) 0.15035(19) 0.0298(5) Uani d . 1 1
O O2 0.3835(2) 0.18197(17) 0.07980(19) 0.0290(5) Uani d . 1 1
O O3 0.4213(2) 0.03112(19) 0.17419(19) 0.0307(5) Uani d . 1 1
O O4 0.6183(2) 0.02697(19) 0.12145(18) 0.0284(5) Uani d . 1 1
O O5 -0.0958(2) 0.04584(19) -0.0786(2) 0.0310(5) Uani d . 1 1
O O6 0.1155(2) 0.08726(18) -0.0915(2) 0.0295(5) Uani d . 1 1
O O7 0.0774(2) -0.1512(2) -0.1568(2) 0.0312(6) Uani d . 1 1
O O8 0.3516(3) -0.17299(19) -0.0343(2) 0.0333(6) Uani d . 1 1
O O9 0.3749(6) 0.2281(5) -0.1164(5) 0.1291(19) Uani d D 1 1
N N1 0.1269(4) 0.6874(3) 0.6483(3) 0.0487(9) Uani d . 1 1
N N2 1.3290(4) 0.2014(3) 0.5396(4) 0.0674(11) Uani d . 1 1
N N3 0.2287(4) 0.6204(3) -0.0892(3) 0.0560(10) Uani d . 1 1
C C1 0.3436(3) 0.3525(3) 0.2204(3) 0.0268(7) Uani d . 1 1
C C2 0.2774(3) 0.4068(3) 0.3048(3) 0.0285(7) Uani d . 1 1
H H2 0.2038 0.3674 0.3114 0.034 Uiso calc R 1 1
C C3 0.3178(4) 0.5181(3) 0.3797(3) 0.0320(8) Uani d . 1 1
C C4 0.4266(4) 0.5753(3) 0.3694(3) 0.0384(9) Uani d . 1 1
H H4 0.4578 0.6507 0.4217 0.046 Uiso calc R 1 1
C C5 0.4884(4) 0.5218(3) 0.2832(3) 0.0441(10) Uani d . 1 1
H H5 0.5597 0.5613 0.2746 0.053 Uiso calc R 1 1
C C6 0.4478(4) 0.4114(3) 0.2092(3) 0.0349(8) Uani d . 1 1
H H6 0.4914 0.3755 0.1503 0.042 Uiso calc R 1 1
C C7 0.2509(4) 0.5773(3) 0.4722(3) 0.0343(8) Uani d . 1 1
C C8 0.3328(5) 0.6354(3) 0.5820(3) 0.0514(11) Uani d . 1 1
H H8 0.4341 0.6393 0.5998 0.062 Uiso calc R 1 1
C C9 0.2673(5) 0.6879(4) 0.6658(4) 0.0609(13) Uani d . 1 1
H H9 0.3263 0.7268 0.7408 0.073 Uiso calc R 1 1
C C10 0.0485(5) 0.6331(3) 0.5419(4) 0.0509(11) Uani d . 1 1
H H10 -0.0522 0.6332 0.5267 0.061 Uiso calc R 1 1
C C11 0.1031(4) 0.5768(3) 0.4523(3) 0.0444(10) Uani d . 1 1
H H11 0.0413 0.5384 0.3782 0.053 Uiso calc R 1 1
C C12 0.3088(3) 0.2315(3) 0.1464(3) 0.0246(7) Uani d . 1 1
C C13 0.6422(3) 0.0531(3) 0.3047(3) 0.0264(7) Uani d . 1 1
C C14 0.7906(3) 0.0751(3) 0.3354(3) 0.0276(7) Uani d . 1 1
H H14 0.8363 0.0731 0.2823 0.033 Uiso calc R 1 1
C C15 0.8737(3) 0.0999(3) 0.4416(3) 0.0299(8) Uani d . 1 1
C C16 0.8041(4) 0.0999(4) 0.5168(3) 0.0477(11) Uani d . 1 1
H H16 0.8584 0.1169 0.5901 0.057 Uiso calc R 1 1
C C17 0.6570(4) 0.0754(4) 0.4861(3) 0.0563(12) Uani d . 1 1
H H17 0.6113 0.0735 0.5377 0.068 Uiso calc R 1 1
C C18 0.5758(4) 0.0535(3) 0.3811(3) 0.0404(9) Uani d . 1 1
H H18 0.4744 0.0387 0.3614 0.048 Uiso calc R 1 1
C C19 1.0316(4) 0.1321(3) 0.4756(3) 0.0341(8) Uani d . 1 1
C C20 1.1051(4) 0.1240(3) 0.3992(4) 0.0446(10) Uani d . 1 1
H H20 1.0552 0.0931 0.3220 0.053 Uiso calc R 1 1
C C21 1.2497(4) 0.1605(4) 0.4350(4) 0.0548(11) Uani d . 1 1
H H21 1.2952 0.1559 0.3808 0.066 Uiso calc R 1 1
C C22 1.2615(5) 0.2065(4) 0.6113(4) 0.0720(15) Uani d . 1 1
H H22 1.3162 0.2343 0.6871 0.086 Uiso calc R 1 1
C C23 1.1152(4) 0.1742(4) 0.5848(4) 0.0566(12) Uani d . 1 1
H H23 1.0733 0.1812 0.6416 0.068 Uiso calc R 1 1
C C24 0.5544(3) 0.0352(3) 0.1922(3) 0.0236(7) Uani d . 1 1
C C25 -0.0766(3) 0.1751(3) -0.1399(3) 0.0234(7) Uani d . 1 1
C C26 0.0122(3) 0.2600(3) -0.1274(3) 0.0268(7) Uani d . 1 1
H H26 0.1128 0.2649 -0.0993 0.032 Uiso calc R 1 1
C C27 -0.0424(4) 0.3386(3) -0.1553(3) 0.0314(8) Uani d . 1 1
C C28 -0.1895(4) 0.3258(3) -0.2000(4) 0.0465(10) Uani d . 1 1
H H28 -0.2296 0.3774 -0.2209 0.056 Uiso calc R 1 1
C C29 -0.2787(4) 0.2405(3) -0.2148(4) 0.0463(10) Uani d . 1 1
H H29 -0.3789 0.2332 -0.2466 0.056 Uiso calc R 1 1
C C30 -0.2230(4) 0.1656(3) -0.1837(3) 0.0316(8) Uani d . 1 1
H H30 -0.2848 0.1077 -0.1922 0.038 Uiso calc R 1 1
C C31 0.0522(4) 0.4346(3) -0.1337(3) 0.0349(8) Uani d . 1 1
C C32 -0.0024(5) 0.5242(3) -0.1383(3) 0.0491(11) Uani d . 1 1
H H32 -0.1030 0.5246 -0.1565 0.059 Uiso calc R 1 1
C C33 0.0871(6) 0.6126(3) -0.1170(4) 0.0559(12) Uani d . 1 1
H H33 0.0448 0.6718 -0.1224 0.067 Uiso calc R 1 1
C C34 0.2818(5) 0.5352(4) -0.0836(5) 0.0685(14) Uani d . 1 1
H H34 0.3830 0.5385 -0.0628 0.082 Uiso calc R 1 1
C C35 0.2005(5) 0.4419(3) -0.1060(4) 0.0586(13) Uani d . 1 1
H H35 0.2459 0.3830 -0.1024 0.070 Uiso calc R 1 1
C C36 -0.0144(3) 0.0968(2) -0.1011(2) 0.0203(7) Uani d . 1 1
H H7A 0.004(4) -0.156(3) -0.158(3) 0.030 Uiso d . 1 1
H H8A 0.318(4) -0.235(3) -0.047(3) 0.030 Uiso d . 1 1
H H7B 0.088(3) -0.207(3) -0.219(3) 0.030 Uiso d . 1 1
H H8B 0.422(4) -0.181(3) -0.048(3) 0.030 Uiso d . 1 1
H H9B 0.450(3) 0.198(3) -0.132(3) 0.030 Uiso d D 1 1
H H9A 0.359(4) 0.189(3) -0.087(3) 0.030 Uiso d D 1 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'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O4 2 2_655 158.30(9) n
O5 Gd1 O3 2 . 82.32(8) n
O4 Gd1 O3 2_655 . 106.79(7) n
O5 Gd1 O6 2 . 103.62(7) n
O4 Gd1 O6 2_655 . 81.10(7) n
O3 Gd1 O6 . . 143.19(8) n
O5 Gd1 O8 2 . 89.77(8) n
O4 Gd1 O8 2_655 . 74.67(8) n
O3 Gd1 O8 . . 73.33(9) n
O6 Gd1 O8 . . 141.74(9) n
O5 Gd1 O7 2 . 74.87(9) n
O4 Gd1 O7 2_655 . 85.95(8) n
O3 Gd1 O7 . . 138.81(8) n
O6 Gd1 O7 . . 76.44(8) n
O8 Gd1 O7 . . 72.76(9) n
O5 Gd1 O2 2 . 125.02(8) n
O4 Gd1 O2 2_655 . 76.66(8) n
O3 Gd1 O2 . . 74.77(8) n
O6 Gd1 O2 . . 72.28(8) n
O8 Gd1 O2 . . 127.98(8) n
O7 Gd1 O2 . . 146.07(9) n
O5 Gd1 O1 2 . 74.17(8) n
O4 Gd1 O1 2_655 . 126.86(7) n
O3 Gd1 O1 . . 74.94(8) n
O6 Gd1 O1 . . 72.06(8) n
O8 Gd1 O1 . . 146.02(9) n
O7 Gd1 O1 . . 128.36(7) n
O2 Gd1 O1 . . 51.95(7) n
C12 O1 Gd1 . . 92.62(18) ?
C12 O2 Gd1 . . 95.27(18) ?
C24 O3 Gd1 . . 126.2(2) ?
C24 O4 Gd1 . 2_655 174.8(2) ?
C36 O5 Gd1 . 2 163.6(2) ?
C36 O6 Gd1 . . 125.31(18) ?
Gd1 O7 H7A . . 121(3) ?
Gd1 O7 H7B . . 131(2) ?
H7A O7 H7B . . 108(4) ?
Gd1 O8 H8A . . 134(2) ?
Gd1 O8 H8B . . 120(3) ?
H8A O8 H8B . . 105(3) ?
H9B O9 H9A . . 93(3) ?
C9 N1 C10 . . 115.9(4) ?
C22 N2 C21 . . 115.7(4) ?
C33 N3 C34 . . 115.4(4) ?
C6 C1 C2 . . 119.2(3) ?
C6 C1 C12 . . 120.2(3) ?
C2 C1 C12 . . 120.6(3) ?
C1 C2 C3 . . 120.7(3) ?
C1 C2 H2 . . 119.6 ?
C3 C2 H2 . . 119.6 ?
C2 C3 C4 . . 119.2(3) ?
C2 C3 C7 . . 121.6(3) ?
C4 C3 C7 . . 119.2(3) ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.4(3) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
C8 C7 C11 . . 116.9(3) ?
C8 C7 C3 . . 121.2(3) ?
C11 C7 C3 . . 121.8(3) ?
C9 C8 C7 . . 119.7(4) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
N1 C9 C8 . . 124.1(4) ?
N1 C9 H9 . . 118.0 ?
C8 C9 H9 . . 118.0 ?
N1 C10 C11 . . 124.5(4) ?
N1 C10 H10 . . 117.7 ?
C11 C10 H10 . . 117.7 ?
C10 C11 C7 . . 118.8(4) ?
C10 C11 H11 . . 120.6 ?
C7 C11 H11 . . 120.6 ?
O1 C12 O2 . . 120.2(3) ?
O1 C12 C1 . . 120.5(3) ?
O2 C12 C1 . . 119.3(3) ?
O1 C12 Gd1 . . 61.50(16) ?
O2 C12 Gd1 . . 58.66(16) ?
C1 C12 Gd1 . . 177.8(2) ?
C18 C13 C14 . . 119.1(3) ?
C18 C13 C24 . . 120.3(3) ?
C14 C13 C24 . . 120.5(3) ?
C15 C14 C13 . . 121.8(3) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 117.9(3) ?
C14 C15 C19 . . 120.8(3) ?
C16 C15 C19 . . 121.2(3) ?
C17 C16 C15 . . 120.7(3) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C18 C17 C16 . . 120.5(4) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C13 . . 119.9(3) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
C23 C19 C20 . . 115.1(3) ?
C23 C19 C15 . . 122.8(3) ?
C20 C19 C15 . . 122.1(3) ?
C21 C20 C19 . . 120.4(4) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
N2 C21 C20 . . 124.2(4) ?
N2 C21 H21 . . 117.9 ?
C20 C21 H21 . . 117.9 ?
N2 C22 C23 . . 124.8(4) ?
N2 C22 H22 . . 117.6 ?
C23 C22 H22 . . 117.6 ?
C19 C23 C22 . . 119.7(4) ?
C19 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
O3 C24 O4 . . 123.2(3) ?
O3 C24 C13 . . 118.2(3) ?
O4 C24 C13 . . 118.5(3) ?
C26 C25 C30 . . 119.6(3) ?
C26 C25 C36 . . 119.8(3) ?
C30 C25 C36 . . 120.5(3) ?
C25 C26 C27 . . 121.5(3) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C28 C27 C26 . . 117.2(3) ?
C28 C27 C31 . . 121.4(3) ?
C26 C27 C31 . . 121.4(3) ?
C29 C28 C27 . . 121.9(3) ?
C29 C28 H28 . . 119.1 ?
C27 C28 H28 . . 119.1 ?
C28 C29 C30 . . 120.0(3) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C29 C30 C25 . . 119.8(3) ?
C29 C30 H30 . . 120.1 ?
C25 C30 H30 . . 120.1 ?
C32 C31 C35 . . 115.2(3) ?
C32 C31 C27 . . 121.8(3) ?
C35 C31 C27 . . 123.0(3) ?
C33 C32 C31 . . 120.9(4) ?
C33 C32 H32 . . 119.5 ?
C31 C32 H32 . . 119.5 ?
N3 C33 C32 . . 124.0(4) ?
N3 C33 H33 . . 118.0 ?
C32 C33 H33 . . 118.0 ?
N3 C34 C35 . . 124.7(4) ?
N3 C34 H34 . . 117.7 ?
C35 C34 H34 . . 117.7 ?
C34 C35 C31 . . 119.7(4) ?
C34 C35 H35 . . 120.1 ?
C31 C35 H35 . . 120.1 ?
O6 C36 O5 . . 123.6(3) ?
O6 C36 C25 . . 118.6(3) ?
O5 C36 C25 . . 117.8(3) ?
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
Gd1 O5 2 2.290(2) yes
Gd1 O4 2_655 2.295(2) yes
Gd1 O3 . 2.395(2) yes
Gd1 O6 . 2.405(2) yes
Gd1 O8 . 2.443(2) yes
Gd1 O7 . 2.447(2) yes
Gd1 O2 . 2.468(2) yes
Gd1 O1 . 2.532(2) yes
O1 C12 . 1.257(4) ?
O2 C12 . 1.270(4) ?
O3 C24 . 1.252(3) ?
O4 C24 . 1.261(3) ?
O4 Gd1 2_655 2.295(2) ?
O5 C36 . 1.252(3) ?
O5 Gd1 2 2.290(2) ?
O6 C36 . 1.251(3) ?
O7 H7A . 0.71(3) ?
O7 H7B . 0.89(4) ?
O8 H8A . 0.84(4) ?
O8 H8B . 0.75(3) ?
O9 H9B . 0.872(10) ?
O9 H9A . 0.868(10) ?
N1 C9 . 1.325(5) ?
N1 C10 . 1.331(5) ?
N2 C22 . 1.310(6) ?
N2 C21 . 1.320(6) ?
N3 C33 . 1.325(6) ?
N3 C34 . 1.325(5) ?
C1 C6 . 1.387(4) ?
C1 C2 . 1.390(4) ?
C1 C12 . 1.490(4) ?
C2 C3 . 1.391(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.398(5) ?
C3 C7 . 1.488(5) ?
C4 C5 . 1.380(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.379(5) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.377(5) ?
C7 C11 . 1.394(5) ?
C8 C9 . 1.376(5) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.375(5) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 C18 . 1.382(4) ?
C13 C14 . 1.389(4) ?
C13 C24 . 1.505(4) ?
C14 C15 . 1.388(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.390(5) ?
C15 C19 . 1.491(5) ?
C16 C17 . 1.381(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.379(5) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C23 . 1.380(5) ?
C19 C20 . 1.395(5) ?
C20 C21 . 1.378(5) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.394(6) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C25 C26 . 1.381(4) ?
C25 C30 . 1.384(4) ?
C25 C36 . 1.502(4) ?
C26 C27 . 1.394(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.387(5) ?
C27 C31 . 1.486(5) ?
C28 C29 . 1.373(5) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.376(5) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.382(5) ?
C31 C35 . 1.389(5) ?
C32 C33 . 1.374(6) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 C35 . 1.381(5) ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
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 O1 2 0.71(3) 2.12(3) 2.826(3) 173(4)
O7 H7B N1 1_544 0.89(4) 1.89(4) 2.772(4) 173(3)
O8 H8B O2 2_655 0.75(3) 2.05(3) 2.793(3) 173(4)
O8 H8A N3 1_545 0.84(4) 1.95(4) 2.789(4) 175(3)
