#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/86/2018649.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_2018649
loop_
_publ_author_name
'Wang, Hai-Rong'
'Xia, Chao-Hui'
'Li, Guo-Ting'
_publ_section_title
;
 catena-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ²O,O']terbium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ²O:O']]
 monohydrate]
;
_journal_coeditor_code           QS3018
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m303
_journal_page_last               m305
_journal_paper_doi               10.1107/S0108270112040310
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Tb (C12 H8 N O2)3 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C36 H28 N3 O8 Tb, H2 O'
_chemical_formula_sum            'C36 H30 N3 O9 Tb'
_chemical_formula_weight         807.55
_chemical_name_systematic
;
catena-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-
κ²O,O']terbium(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           SHELXL97
_cell_angle_alpha                118.086(2)
_cell_angle_beta                 104.170(2)
_cell_angle_gamma                90.036(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7093(10)
_cell_length_b                   13.9463(14)
_cell_length_c                   14.0767(14)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.37
_cell_volume                     1615.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0274
_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)+(0.0376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4513
_reflns_number_total             5657
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018649
_cod_database_fobs_code          2018649
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
Tb Tb1 0.747618(18) 1.001657(14) 0.497225(14) 0.02260(7) Uani d . 1 1
O O1 0.7929(3) 0.8222(2) 0.3497(2) 0.0352(6) Uani d . 1 1
O O2 0.6165(3) 0.8185(2) 0.4213(2) 0.0325(6) Uani d . 1 1
O O3 0.8841(3) 0.9122(2) 0.5894(2) 0.0338(6) Uani d . 1 1
O O4 1.0974(3) 0.9546(2) 0.5787(2) 0.0349(6) Uani d . 1 1
O O5 0.5790(3) 0.9691(2) 0.3274(2) 0.0337(6) Uani d . 1 1
O O6 0.3805(3) 0.9742(2) 0.3792(2) 0.0319(6) Uani d . 1 1
O O7 0.6491(3) 1.1719(2) 0.5345(3) 0.0380(7) Uani d D 1 1
H H7A 0.570(2) 1.180(3) 0.549(3) 0.046 Uiso d D 1 1
H H7B 0.683(4) 1.2332(17) 0.545(3) 0.046 Uiso d D 1 1
O O8 0.9216(3) 1.1498(2) 0.6556(2) 0.0348(6) Uani d D 1 1
H H8A 1.0092(15) 1.150(3) 0.658(3) 0.042 Uiso d D 1 1
H H8B 0.919(4) 1.201(2) 0.7190(17) 0.042 Uiso d D 1 1
O O9 0.6201(6) 0.7721(4) 0.6139(4) 0.1095(16) Uani d . 1 1
N N1 0.8725(5) 0.3118(3) -0.1489(3) 0.0531(10) Uani d . 1 1
N N2 0.7725(5) 0.3785(3) 0.5892(4) 0.0590(11) Uani d . 1 1
N N3 -0.3300(5) 0.7985(4) -0.0405(4) 0.0751(14) Uani d . 1 1
C C1 0.6915(4) 0.7692(3) 0.3546(3) 0.0289(8) Uani d . 1 1
C C2 0.6568(4) 0.6478(3) 0.2803(3) 0.0311(9) Uani d . 1 1
C C3 0.5530(4) 0.5894(3) 0.2922(4) 0.0395(10) Uani d . 1 1
H H3 0.5109 0.6246 0.3504 0.047 Uiso calc R 1 1
C C4 0.5119(5) 0.4781(3) 0.2174(4) 0.0491(12) Uani d . 1 1
H H4 0.4421 0.4393 0.2258 0.059 Uiso calc R 1 1
C C5 0.5732(5) 0.4250(3) 0.1312(4) 0.0449(11) Uani d . 1 1
H H5 0.5430 0.3510 0.0805 0.054 Uiso calc R 1 1
C C6 0.6808(4) 0.4816(3) 0.1193(3) 0.0355(9) Uani d . 1 1
C C7 0.7210(4) 0.5931(3) 0.1944(3) 0.0317(9) Uani d . 1 1
H H7 0.7922 0.6317 0.1871 0.038 Uiso calc R 1 1
C C8 0.7492(5) 0.4226(3) 0.0273(3) 0.0385(10) Uani d . 1 1
C C9 0.6655(6) 0.3645(4) -0.0819(4) 0.0584(13) Uani d . 1 1
H H9 0.5662 0.3604 -0.0992 0.070 Uiso calc R 1 1
C C10 0.7337(6) 0.3120(4) -0.1654(4) 0.0655(15) Uani d . 1 1
H H10 0.6762 0.2739 -0.2390 0.079 Uiso calc R 1 1
C C11 0.9518(6) 0.3662(4) -0.0438(4) 0.0553(13) Uani d . 1 1
H H11 1.0507 0.3671 -0.0293 0.066 Uiso calc R 1 1
C C12 0.8949(5) 0.4223(4) 0.0464(4) 0.0491(11) Uani d . 1 1
H H12 0.9551 0.4593 0.1191 0.059 Uiso calc R 1 1
C C13 1.0152(4) 0.9035(3) 0.6012(3) 0.0258(8) Uani d . 1 1
C C14 1.0770(4) 0.8252(3) 0.6399(3) 0.0276(8) Uani d . 1 1
C C15 1.2235(4) 0.8356(3) 0.6839(3) 0.0382(10) Uani d . 1 1
H H15 1.2835 0.8926 0.6921 0.046 Uiso calc R 1 1
C C16 1.2802(5) 0.7609(4) 0.7156(4) 0.0503(12) Uani d . 1 1
H H16 1.3783 0.7684 0.7472 0.060 Uiso calc R 1 1
C C17 1.1893(5) 0.6740(4) 0.7000(4) 0.0505(12) Uani d . 1 1
H H17 1.2282 0.6234 0.7207 0.061 Uiso calc R 1 1
C C18 1.0431(4) 0.6614(3) 0.6546(3) 0.0358(9) Uani d . 1 1
C C19 0.9876(4) 0.7398(3) 0.6270(3) 0.0306(9) Uani d . 1 1
H H19 0.8890 0.7348 0.5995 0.037 Uiso calc R 1 1
C C20 0.9489(5) 0.5649(3) 0.6336(3) 0.0397(10) Uani d . 1 1
C C21 0.8013(6) 0.5565(4) 0.6047(5) 0.0632(15) Uani d . 1 1
H H21 0.7565 0.6137 0.6002 0.076 Uiso calc R 1 1
C C22 0.7202(6) 0.4632(4) 0.5824(5) 0.0729(17) Uani d . 1 1
H H22 0.6210 0.4597 0.5609 0.088 Uiso calc R 1 1
C C23 0.9150(7) 0.3872(4) 0.6182(4) 0.0600(14) Uani d . 1 1
H H23 0.9569 0.3300 0.6250 0.072 Uiso calc R 1 1
C C24 1.0043(6) 0.4759(4) 0.6388(4) 0.0542(13) Uani d . 1 1
H H24 1.1030 0.4756 0.6564 0.065 Uiso calc R 1 1
C C25 0.4454(4) 0.9651(3) 0.3090(3) 0.0269(8) Uani d . 1 1
C C26 0.3583(4) 0.9469(3) 0.1963(3) 0.0313(9) Uani d . 1 1
C C27 0.4263(5) 0.9470(4) 0.1201(4) 0.0475(12) Uani d . 1 1
H H27 0.5256 0.9622 0.1400 0.057 Uiso calc R 1 1
C C28 0.3453(5) 0.9243(5) 0.0150(4) 0.0645(15) Uani d . 1 1
H H28 0.3903 0.9259 -0.0356 0.077 Uiso calc R 1 1
C C29 0.1974(5) 0.8992(4) -0.0162(4) 0.0526(13) Uani d . 1 1
H H29 0.1447 0.8816 -0.0884 0.063 Uiso calc R 1 1
C C30 0.1266(4) 0.9000(3) 0.0590(3) 0.0355(9) Uani d . 1 1
C C31 0.2100(4) 0.9251(3) 0.1652(3) 0.0320(9) Uani d . 1 1
H H31 0.1649 0.9273 0.2173 0.038 Uiso calc R 1 1
C C32 -0.0308(4) 0.8685(3) 0.0253(4) 0.0392(10) Uani d . 1 1
C C33 -0.1044(5) 0.8755(4) 0.1014(4) 0.0498(12) Uani d . 1 1
H H33 -0.0555 0.9044 0.1768 0.060 Uiso calc R 1 1
C C34 -0.2486(5) 0.8397(4) 0.0652(5) 0.0631(14) Uani d . 1 1
H H34 -0.2933 0.8444 0.1184 0.076 Uiso calc R 1 1
C C35 -0.2606(6) 0.7944(5) -0.1125(5) 0.0787(18) Uani d . 1 1
H H35 -0.3134 0.7685 -0.1866 0.094 Uiso calc R 1 1
C C36 -0.1148(5) 0.8260(5) -0.0846(4) 0.0643(14) Uani d . 1 1
H H36 -0.0728 0.8188 -0.1399 0.077 Uiso calc R 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'
Tb Tb -0.1723 4.1537 '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
O4 Tb1 O6 2_776 2_676 158.37(10)
O4 Tb1 O5 2_776 . 82.29(9)
O6 Tb1 O5 2_676 . 106.67(9)
O4 Tb1 O3 2_776 . 103.68(9)
O6 Tb1 O3 2_676 . 81.17(9)
O5 Tb1 O3 . . 143.14(10)
O4 Tb1 O7 2_776 . 89.52(9)
O6 Tb1 O7 2_676 . 74.89(9)
O5 Tb1 O7 . . 73.20(10)
O3 Tb1 O7 . . 141.96(10)
O4 Tb1 O8 2_776 . 74.94(10)
O6 Tb1 O8 2_676 . 85.97(9)
O5 Tb1 O8 . . 138.71(9)
O3 Tb1 O8 . . 76.63(10)
O7 Tb1 O8 . . 72.64(10)
O4 Tb1 O2 2_776 . 125.46(9)
O6 Tb1 O2 2_676 . 76.17(9)
O5 Tb1 O2 . . 74.96(9)
O3 Tb1 O2 . . 72.14(9)
O7 Tb1 O2 . . 127.88(9)
O8 Tb1 O2 . . 145.91(10)
O4 Tb1 O1 2_776 . 74.03(9)
O6 Tb1 O1 2_676 . 126.95(9)
O5 Tb1 O1 . . 75.06(9)
O3 Tb1 O1 . . 71.96(9)
O7 Tb1 O1 . . 145.87(10)
O8 Tb1 O1 . . 128.34(9)
O2 Tb1 O1 . . 52.53(8)
O4 Tb1 C1 2_776 . 99.78(10)
O6 Tb1 C1 2_676 . 101.65(10)
O5 Tb1 C1 . . 73.28(10)
O3 Tb1 C1 . . 69.86(10)
O7 Tb1 C1 . . 143.55(11)
O8 Tb1 C1 . . 143.82(10)
O2 Tb1 C1 . . 26.28(9)
O1 Tb1 C1 . . 26.25(9)
C1 O1 Tb1 . . 92.2(2)
C1 O2 Tb1 . . 94.7(2)
C13 O3 Tb1 . . 126.2(2)
C13 O4 Tb1 . 2_776 163.8(2)
C25 O5 Tb1 . . 126.7(2)
C25 O6 Tb1 . 2_676 175.8(2)
Tb1 O7 H7A . . 119(2)
Tb1 O7 H7B . . 133(2)
H7A O7 H7B . . 107(2)
Tb1 O8 H8A . . 119(2)
Tb1 O8 H8B . . 135(2)
H8A O8 H8B . . 105(2)
C10 N1 C11 . . 116.3(4)
C22 N2 C23 . . 114.8(4)
C35 N3 C34 . . 114.8(5)
O1 C1 O2 . . 120.6(3)
O1 C1 C2 . . 120.3(3)
O2 C1 C2 . . 119.1(3)
O1 C1 Tb1 . . 61.54(19)
O2 C1 Tb1 . . 59.05(18)
C2 C1 Tb1 . . 178.0(3)
C3 C2 C7 . . 119.1(4)
C3 C2 C1 . . 119.9(3)
C7 C2 C1 . . 120.9(3)
C2 C3 C4 . . 120.0(4)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C5 C4 C3 . . 120.6(4)
C5 C4 H4 . . 119.7
C3 C4 H4 . . 119.7
C4 C5 C6 . . 120.3(4)
C4 C5 H5 . . 119.8
C6 C5 H5 . . 119.8
C7 C6 C5 . . 118.6(4)
C7 C6 C8 . . 121.5(4)
C5 C6 C8 . . 119.9(4)
C2 C7 C6 . . 121.2(4)
C2 C7 H7 . . 119.4
C6 C7 H7 . . 119.4
C12 C8 C9 . . 117.5(4)
C12 C8 C6 . . 122.6(4)
C9 C8 C6 . . 119.9(4)
C8 C9 C10 . . 118.1(5)
C8 C9 H9 . . 121.0
C10 C9 H9 . . 121.0
N1 C10 C9 . . 125.2(5)
N1 C10 H10 . . 117.4
C9 C10 H10 . . 117.4
N1 C11 C12 . . 123.3(5)
N1 C11 H11 . . 118.4
C12 C11 H11 . . 118.4
C8 C12 C11 . . 119.6(4)
C8 C12 H12 . . 120.2
C11 C12 H12 . . 120.2
O3 C13 O4 . . 123.3(3)
O3 C13 C14 . . 118.9(3)
O4 C13 C14 . . 117.7(3)
C15 C14 C19 . . 120.2(3)
C15 C14 C13 . . 119.9(3)
C19 C14 C13 . . 119.8(3)
C16 C15 C14 . . 119.6(4)
C16 C15 H15 . . 120.2
C14 C15 H15 . . 120.2
C15 C16 C17 . . 119.6(4)
C15 C16 H16 . . 120.2
C17 C16 H16 . . 120.2
C18 C17 C16 . . 121.5(4)
C18 C17 H17 . . 119.2
C16 C17 H17 . . 119.2
C17 C18 C19 . . 117.9(4)
C17 C18 C20 . . 120.5(3)
C19 C18 C20 . . 121.5(4)
C14 C19 C18 . . 121.1(4)
C14 C19 H19 . . 119.5
C18 C19 H19 . . 119.5
C24 C20 C21 . . 115.2(4)
C24 C20 C18 . . 121.9(4)
C21 C20 C18 . . 122.9(4)
C20 C21 C22 . . 120.0(4)
C20 C21 H21 . . 120.0
C22 C21 H21 . . 120.0
N2 C22 C21 . . 125.1(5)
N2 C22 H22 . . 117.5
C21 C22 H22 . . 117.5
N2 C23 C24 . . 124.0(4)
N2 C23 H23 . . 118.0
C24 C23 H23 . . 118.0
C23 C24 C20 . . 120.8(5)
C23 C24 H24 . . 119.6
C20 C24 H24 . . 119.6
O6 C25 O5 . . 123.5(3)
O6 C25 C26 . . 118.3(3)
O5 C25 C26 . . 118.2(3)
C31 C26 C27 . . 119.3(4)
C31 C26 C25 . . 120.5(3)
C27 C26 C25 . . 120.1(3)
C28 C27 C26 . . 119.4(4)
C28 C27 H27 . . 120.3
C26 C27 H27 . . 120.3
C27 C28 C29 . . 120.7(4)
C27 C28 H28 . . 119.7
C29 C28 H28 . . 119.7
C28 C29 C30 . . 120.9(4)
C28 C29 H29 . . 119.5
C30 C29 H29 . . 119.5
C31 C30 C29 . . 117.4(4)
C31 C30 C32 . . 121.0(4)
C29 C30 C32 . . 121.5(4)
C26 C31 C30 . . 122.2(4)
C26 C31 H31 . . 118.9
C30 C31 H31 . . 118.9
C36 C32 C33 . . 115.0(4)
C36 C32 C30 . . 122.8(4)
C33 C32 C30 . . 122.1(4)
C34 C33 C32 . . 120.1(5)
C34 C33 H33 . . 119.9
C32 C33 H33 . . 119.9
N3 C34 C33 . . 125.1(5)
N3 C34 H34 . . 117.5
C33 C34 H34 . . 117.5
N3 C35 C36 . . 124.3(5)
N3 C35 H35 . . 117.8
C36 C35 H35 . . 117.8
C35 C36 C32 . . 120.6(5)
C35 C36 H36 . . 119.7
C32 C36 H36 . . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Tb1 O4 2_776 2.275(2)
Tb1 O6 2_676 2.279(2)
Tb1 O5 . 2.380(2)
Tb1 O3 . 2.384(2)
Tb1 O7 . 2.429(2)
Tb1 O8 . 2.431(3)
Tb1 O2 . 2.459(2)
Tb1 O1 . 2.515(3)
Tb1 C1 . 2.858(4)
O1 C1 . 1.265(4)
O2 C1 . 1.270(4)
O3 C13 . 1.256(4)
O4 C13 . 1.258(4)
O4 Tb1 2_776 2.275(2)
O5 C25 . 1.255(4)
O6 C25 . 1.256(4)
O6 Tb1 2_676 2.279(2)
O7 H7A . 0.843(10)
O7 H7B . 0.849(10)
O8 H8A . 0.844(10)
O8 H8B . 0.847(10)
N1 C10 . 1.311(6)
N1 C11 . 1.320(6)
N2 C22 . 1.321(6)
N2 C23 . 1.331(6)
N3 C35 . 1.329(7)
N3 C34 . 1.337(6)
C1 C2 . 1.495(5)
C2 C3 . 1.385(5)
C2 C7 . 1.390(5)
C3 C4 . 1.390(6)
C3 H3 . 0.9300
C4 C5 . 1.372(6)
C4 H4 . 0.9300
C5 C6 . 1.397(6)
C5 H5 . 0.9300
C6 C7 . 1.392(5)
C6 C8 . 1.487(5)
C7 H7 . 0.9300
C8 C12 . 1.374(6)
C8 C9 . 1.377(6)
C9 C10 . 1.388(6)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.392(6)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 C14 . 1.500(5)
C14 C15 . 1.383(5)
C14 C19 . 1.386(5)
C15 C16 . 1.381(6)
C15 H15 . 0.9300
C16 C17 . 1.396(6)
C16 H16 . 0.9300
C17 C18 . 1.380(6)
C17 H17 . 0.9300
C18 C19 . 1.390(5)
C18 C20 . 1.492(5)
C19 H19 . 0.9300
C20 C24 . 1.379(6)
C20 C21 . 1.379(6)
C21 C22 . 1.381(6)
C21 H21 . 0.9300
C22 H22 . 0.9300
C23 C24 . 1.379(6)
C23 H23 . 0.9300
C24 H24 . 0.9300
C25 C26 . 1.504(5)
C26 C31 . 1.386(5)
C26 C27 . 1.390(5)
C27 C28 . 1.378(6)
C27 H27 . 0.9300
C28 C29 . 1.387(6)
C28 H28 . 0.9300
C29 C30 . 1.393(6)
C29 H29 . 0.9300
C30 C31 . 1.388(5)
C30 C32 . 1.483(5)
C31 H31 . 0.9300
C32 C36 . 1.388(6)
C32 C33 . 1.395(6)
C33 C34 . 1.371(6)
C33 H33 . 0.9300
C34 H34 . 0.9300
C35 C36 . 1.384(7)
C35 H35 . 0.9300
C36 H36 . 0.9300
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 O2 2_676 0.843(10) 1.947(11) 2.786(4) 174(3)
O7 H7B N2 1_565 0.849(10) 1.946(12) 2.790(4) 173(4)
O8 H8A O1 2_776 0.844(10) 1.996(14) 2.823(4) 166(4)
O8 H8B N1 1_566 0.847(10) 1.939(12) 2.773(4) 168(3)
