#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/43/2204326.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_2204326
loop_
_publ_author_name
'Charushnikova, Iraida A.'
'Den Auwer, Christophe'
_publ_section_title
;
 Diaqua(2,2'-bipyridyl)tris(nitrato-κ²O,O')praseodymium(III)
 2,2'-bipyridyl sesquisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1420
_journal_page_last               m1421
_journal_paper_doi               10.1107/S1600536804021920
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '2(C10 H12 N5 O11 Pr), 3(C10 H8 N2)'
_chemical_formula_sum            'C50 H48 N16 O22 Pr2'
_chemical_formula_weight         1506.86
_chemical_name_systematic
;
 (2,2'-bipyridyl)-diaqua-tris(nitrato-O,O')-praseodymium(III)
   bipyridyl 1.5 solvate
;
_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                75.322(4)
_cell_angle_beta                 81.118(4)
_cell_angle_gamma                64.060(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4160(5)
_cell_length_b                   11.4284(6)
_cell_length_c                   14.0585(10)
_cell_measurement_reflns_used    13117
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2
_cell_volume                     1453.96(16)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)
CAMERON (Watkin et al., 1993)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'φ- ω-scans to cover a hemisphere of the reciprocal space'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13117
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 'MULABS (Blessing, 1995)'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0000P)²+3.9292P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                6042
_reflns_number_total             6527
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            dn6155.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C25 H24 N8 O11 Pr'
_cod_original_formula_weight         753.43
_cod_original_formula_moiety         'C10 H12 N5 O11 Pr, 1.5(C10 H8 N2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1453.96(15)
_cod_database_code               2204326
_cod_database_fobs_code          2204326
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
Pr 0.817210(18) 0.458632(16) 0.214690(13) 0.01378(6) Uani d . 1 Pr
N1 0.6049(3) 0.4018(3) 0.3146(2) 0.0195(6) Uani d . 1 N
N2 0.8210(3) 0.3824(3) 0.4110(2) 0.0182(6) Uani d . 1 N
N3 0.6632(3) 0.5196(3) 0.0328(2) 0.0208(6) Uani d . 1 N
N4 1.1355(3) 0.3138(3) 0.1794(2) 0.0211(6) Uani d . 1 N
N5 0.7219(4) 0.6940(3) 0.3082(2) 0.0240(7) Uani d . 1 N
N6 0.7965(3) 0.8730(3) 0.1050(2) 0.0201(6) Uani d . 1 N
N7 1.0361(3) 1.0065(3) 0.1467(2) 0.0212(6) Uani d . 1 N
N8 0.8767(4) 0.0318(3) 0.4093(3) 0.0256(7) Uani d . 1 N
O1W 0.8895(3) 0.6168(2) 0.0898(2) 0.0222(5) Uani d D 1 O
H11 0.900(5) 0.613(4) 0.0298(17) 0.033 Uiso d D 1 H
H12 0.875(5) 0.694(3) 0.095(3) 0.033 Uiso d D 1 H
O2W 0.8921(3) 0.2167(2) 0.2444(2) 0.0209(5) Uani d D 1 O
H21 0.885(5) 0.167(4) 0.2999(18) 0.031 Uiso d D 1 H
H22 0.929(5) 0.172(4) 0.201(2) 0.031 Uiso d D 1 H
O31 0.6090(3) 0.5928(2) 0.0957(2) 0.0251(6) Uani d . 1 O
O32 0.7726(3) 0.4127(2) 0.0578(2) 0.0264(6) Uani d . 1 O
O33 0.6140(4) 0.5494(3) -0.0477(2) 0.0382(7) Uani d . 1 O
O41 1.0510(3) 0.3368(2) 0.1136(2) 0.0220(5) Uani d . 1 O
O42 1.0794(3) 0.3644(3) 0.2545(2) 0.0237(5) Uani d . 1 O
O43 1.2629(3) 0.2427(3) 0.1735(3) 0.0400(8) Uani d . 1 O
O51 0.6324(3) 0.6621(2) 0.2806(2) 0.0254(6) Uani d . 1 O
O52 0.8531(3) 0.6246(3) 0.2910(2) 0.0247(5) Uani d . 1 O
O53 0.6819(4) 0.7871(3) 0.3497(3) 0.0414(8) Uani d . 1 O
C1 0.4990(4) 0.4112(4) 0.2650(3) 0.0272(8) Uani d . 1 C
H1 0.5033 0.4374 0.1967 0.033 Uiso calc R 1 H
C2 0.3836(4) 0.3840(4) 0.3097(4) 0.0311(9) Uani d . 1 C
H2 0.3125 0.3921 0.2726 0.037 Uiso calc R 1 H
C3 0.3780(4) 0.3445(4) 0.4108(3) 0.0308(9) Uani d . 1 C
H3 0.3020 0.3260 0.4433 0.037 Uiso calc R 1 H
C4 0.4864(4) 0.3327(4) 0.4638(3) 0.0255(8) Uani d . 1 C
H4 0.4845 0.3054 0.5320 0.031 Uiso calc R 1 H
C5 0.5985(4) 0.3624(3) 0.4134(3) 0.0192(7) Uani d . 1 C
C6 0.7183(4) 0.3506(3) 0.4664(3) 0.0177(7) Uani d . 1 C
C7 0.7250(4) 0.3082(4) 0.5689(3) 0.0267(8) Uani d . 1 C
H7 0.6538 0.2861 0.6062 0.032 Uiso calc R 1 H
C8 0.8386(5) 0.2994(4) 0.6142(3) 0.0309(9) Uani d . 1 C
H8 0.8449 0.2709 0.6821 0.037 Uiso calc R 1 H
C9 0.9426(4) 0.3334(4) 0.5575(3) 0.0273(8) Uani d . 1 C
H9 1.0197 0.3287 0.5864 0.033 Uiso calc R 1 H
C10 0.9297(4) 0.3744(4) 0.4574(3) 0.0222(7) Uani d . 1 C
H10 0.9996 0.3979 0.4196 0.027 Uiso calc R 1 H
C11 0.6563(4) 0.9083(4) 0.0995(3) 0.0234(7) Uani d . 1 C
H11A 0.6278 0.8454 0.0906 0.028 Uiso calc R 1 H
C12 0.5521(4) 1.0336(4) 0.1065(3) 0.0253(8) Uani d . 1 C
H12A 0.4558 1.0539 0.1037 0.030 Uiso calc R 1 H
C13 0.5948(4) 1.1277(4) 0.1177(3) 0.0263(8) Uani d . 1 C
H13 0.5275 1.2128 0.1225 0.032 Uiso calc R 1 H
C14 0.7396(4) 1.0937(3) 0.1216(3) 0.0239(8) Uani d . 1 C
H14 0.7703 1.1566 0.1275 0.029 Uiso calc R 1 H
C15 0.8388(4) 0.9642(3) 0.1167(3) 0.0181(7) Uani d . 1 C
C16 0.9951(4) 0.9215(3) 0.1225(3) 0.0178(6) Uani d . 1 C
C17 1.0954(4) 0.7983(3) 0.1036(3) 0.0215(7) Uani d . 1 C
H17 1.0658 0.7411 0.0859 0.026 Uiso calc R 1 H
C18 1.2395(4) 0.7626(4) 0.1115(3) 0.0252(8) Uani d . 1 C
H18 1.3074 0.6810 0.0996 0.030 Uiso calc R 1 H
C19 1.2813(4) 0.8493(4) 0.1371(3) 0.0257(8) Uani d . 1 C
H19 1.3772 0.8270 0.1436 0.031 Uiso calc R 1 H
C20 1.1761(4) 0.9703(4) 0.1528(3) 0.0249(8) Uani d . 1 C
H20 1.2041 1.0298 0.1685 0.030 Uiso calc R 1 H
C21 0.7612(4) 0.0135(4) 0.4011(3) 0.0285(8) Uani d . 1 C
H21A 0.7243 0.0387 0.3393 0.034 Uiso calc R 1 H
C22 0.6933(4) -0.0414(4) 0.4805(3) 0.0283(8) Uani d . 1 C
H22A 0.6153 -0.0559 0.4716 0.034 Uiso calc R 1 H
C23 0.7442(4) -0.0737(4) 0.5727(3) 0.0312(9) Uani d . 1 C
H23 0.6980 -0.1062 0.6278 0.037 Uiso calc R 1 H
C24 0.8666(4) -0.0569(4) 0.5820(3) 0.0263(8) Uani d . 1 C
H24 0.9032 -0.0786 0.6435 0.032 Uiso calc R 1 H
C25 0.9329(4) -0.0074(3) 0.4983(3) 0.0210(7) Uani d . 1 C
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'
Pr Pr -0.2180 2.8214 '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_3
_geom_angle
O2W Pr O1W . 133.48(8)
O2W Pr O32 . 73.82(9)
O1W Pr O32 . 79.68(9)
O2W Pr O42 . 77.04(8)
O1W Pr O42 . 80.96(9)
O32 Pr O42 . 115.42(8)
O2W Pr O51 . 139.96(9)
O1W Pr O51 . 86.45(9)
O32 Pr O51 . 119.66(8)
O42 Pr O51 . 119.77(8)
O2W Pr O52 . 137.80(9)
O1W Pr O52 . 67.69(9)
O32 Pr O52 . 145.53(9)
O42 Pr O52 . 71.15(8)
O51 Pr O52 . 49.80(8)
O2W Pr O31 . 112.91(9)
O1W Pr O31 . 73.63(9)
O32 Pr O31 . 49.45(8)
O42 Pr O31 . 152.21(9)
O51 Pr O31 . 70.26(8)
O52 Pr O31 . 108.13(8)
O2W Pr O41 . 66.49(8)
O1W Pr O41 . 68.00(8)
O32 Pr O41 . 66.12(8)
O42 Pr O41 . 49.48(8)
O51 Pr O41 . 152.89(8)
O52 Pr O41 . 109.01(8)
O31 Pr O41 . 108.87(8)
O2W Pr N1 . 71.51(9)
O1W Pr N1 . 147.80(9)
O32 Pr N1 . 92.22(9)
O42 Pr N1 . 129.77(9)
O51 Pr N1 . 70.50(9)
O52 Pr N1 . 109.31(9)
O31 Pr N1 . 77.47(9)
O41 Pr N1 . 136.53(8)
O2W Pr N2 . 76.33(9)
O1W Pr N2 . 135.15(9)
O32 Pr N2 . 144.92(9)
O42 Pr N2 . 74.52(9)
O51 Pr N2 . 74.53(9)
O52 Pr N2 . 69.05(9)
O31 Pr N2 . 132.22(9)
O41 Pr N2 . 117.12(8)
N1 Pr N2 . 60.75(9)
O2W Pr N3 . 94.79(8)
O1W Pr N3 . 73.04(9)
O32 Pr N3 . 24.73(8)
O42 Pr N3 . 134.82(9)
O51 Pr N3 . 95.14(9)
O52 Pr N3 . 127.33(8)
O31 Pr N3 . 24.92(8)
O41 Pr N3 . 86.23(8)
N1 Pr N3 . 86.58(9)
N2 Pr N3 . 147.33(9)
O2W Pr N5 . 145.52(9)
O1W Pr N5 . 76.44(9)
O32 Pr N5 . 137.22(8)
O42 Pr N5 . 95.25(9)
O51 Pr N5 . 25.02(9)
O52 Pr N5 . 24.80(9)
O31 Pr N5 . 89.64(9)
O41 Pr N5 . 132.25(8)
N1 Pr N5 . 89.61(9)
N2 Pr N5 . 69.24(9)
N3 Pr N5 . 113.09(9)
C1 N1 C5 . 117.7(3)
C1 N1 Pr . 119.2(3)
C5 N1 Pr . 123.2(2)
C10 N2 C6 . 118.0(3)
C10 N2 Pr . 119.4(2)
C6 N2 Pr . 122.6(2)
O33 N3 O32 . 121.2(3)
O33 N3 O31 . 122.6(3)
O32 N3 O31 . 116.2(3)
O33 N3 Pr . 171.7(3)
O32 N3 Pr . 57.17(16)
O31 N3 Pr . 59.77(17)
O43 N4 O42 . 120.9(3)
O43 N4 O41 . 122.5(3)
O42 N4 O41 . 116.6(3)
O43 N4 Pr . 172.2(3)
O42 N4 Pr . 56.97(16)
O41 N4 Pr . 59.87(16)
O53 N5 O52 . 121.8(3)
O53 N5 O51 . 121.3(3)
O52 N5 O51 . 116.9(3)
O53 N5 Pr . 177.5(3)
O52 N5 Pr . 58.77(16)
O51 N5 Pr . 58.22(16)
C11 N6 C15 . 118.7(3)
C20 N7 C16 . 118.4(3)
C21 N8 C25 . 118.8(3)
Pr O1W H11 . 120(3)
Pr O1W H12 . 126(3)
H11 O1W H12 . 110(3)
Pr O2W H21 . 126(3)
Pr O2W H22 . 124(3)
H21 O2W H22 . 110(3)
N3 O31 Pr . 95.32(18)
N3 O32 Pr . 98.10(19)
N4 O41 Pr . 95.23(19)
N4 O42 Pr . 98.4(2)
N5 O51 Pr . 96.77(19)
N5 O52 Pr . 96.43(19)
N1 C1 C2 . 123.8(4)
N1 C1 H1 . 118.1
C2 C1 H1 . 118.1
C3 C2 C1 . 117.9(4)
C3 C2 H2 . 121.0
C1 C2 H2 . 121.0
C2 C3 C4 . 119.5(4)
C2 C3 H3 . 120.3
C4 C3 H3 . 120.3
C3 C4 C5 . 119.1(4)
C3 C4 H4 . 120.4
C5 C4 H4 . 120.4
N1 C5 C4 . 122.0(3)
N1 C5 C6 . 116.6(3)
C4 C5 C6 . 121.4(3)
N2 C6 C7 . 121.2(3)
N2 C6 C5 . 116.9(3)
C7 C6 C5 . 121.9(3)
C8 C7 C6 . 119.4(4)
C8 C7 H7 . 120.3
C6 C7 H7 . 120.3
C9 C8 C7 . 119.3(4)
C9 C8 H8 . 120.3
C7 C8 H8 . 120.3
C10 C9 C8 . 118.5(4)
C10 C9 H9 . 120.7
C8 C9 H9 . 120.7
N2 C10 C9 . 123.6(4)
N2 C10 H10 . 118.2
C9 C10 H10 . 118.2
N6 C11 C12 . 123.3(3)
N6 C11 H11A . 118.4
C12 C11 H11A . 118.4
C13 C12 C11 . 118.3(3)
C13 C12 H12A . 120.9
C11 C12 H12A . 120.9
C12 C13 C14 . 119.2(3)
C12 C13 H13 . 120.4
C14 C13 H13 . 120.4
C13 C14 C15 . 119.5(3)
C13 C14 H14 . 120.2
C15 C14 H14 . 120.2
N6 C15 C14 . 121.0(3)
N6 C15 C16 . 117.2(3)
C14 C15 C16 . 121.8(3)
N7 C16 C17 . 121.3(3)
N7 C16 C15 . 117.2(3)
C17 C16 C15 . 121.5(3)
C18 C17 C16 . 119.1(3)
C18 C17 H17 . 120.5
C16 C17 H17 . 120.5
C19 C18 C17 . 119.6(3)
C19 C18 H18 . 120.2
C17 C18 H18 . 120.2
C18 C19 C20 . 118.0(3)
C18 C19 H19 . 121.0
C20 C19 H19 . 121.0
N7 C20 C19 . 123.6(3)
N7 C20 H20 . 118.2
C19 C20 H20 . 118.2
N8 C21 C22 . 123.1(4)
N8 C21 H21A . 118.4
C22 C21 H21A . 118.4
C23 C22 C21 . 118.5(4)
C23 C22 H22A . 120.7
C21 C22 H22A . 120.7
C22 C23 C24 . 118.8(4)
C22 C23 H23 . 120.6
C24 C23 H23 . 120.6
C25 C24 C23 . 119.3(4)
C25 C24 H24 . 120.3
C23 C24 H24 . 120.3
N8 C25 C24 . 121.1(3)
N8 C25 C25 2_756 116.4(4)
C24 C25 C25 2_756 122.4(4)
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
Pr O2W . 2.461(2) y
Pr O1W . 2.468(2) y
Pr O32 . 2.544(3) y
Pr O42 . 2.554(2) y
Pr O51 . 2.568(2) y
Pr O52 . 2.582(3) y
Pr O31 . 2.601(3) y
Pr O41 . 2.618(2) y
Pr N1 . 2.668(3) y
Pr N2 . 2.676(3) y
Pr N3 . 2.997(3) y
Pr N4 . 3.014(3) y
Pr N5 . 3.000(3) y
N1 C1 . 1.346(5) ?
N1 C5 . 1.347(5) ?
N2 C10 . 1.351(5) ?
N2 C6 . 1.351(4) ?
N3 O33 . 1.220(4) ?
N3 O32 . 1.266(4) ?
N3 O31 . 1.268(4) ?
N4 O43 . 1.218(4) ?
N4 O42 . 1.271(4) ?
N4 O41 . 1.274(4) ?
N5 O53 . 1.224(4) ?
N5 O52 . 1.266(4) ?
N5 O51 . 1.278(4) ?
N6 C11 . 1.344(5) ?
N6 C15 . 1.349(4) ?
N7 C20 . 1.340(5) ?
N7 C16 . 1.348(4) ?
N8 C21 . 1.334(5) ?
N8 C25 . 1.350(5) ?
O1W H11 . 0.85(2) ?
O1W H12 . 0.85(4) ?
O2W H21 . 0.86(2) ?
O2W H22 . 0.83(4) ?
C1 C2 . 1.390(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.379(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.387(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.489(5) ?
C6 C7 . 1.402(5) ?
C7 C8 . 1.383(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.380(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.373(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.385(5) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.380(5) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.390(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.398(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.490(5) ?
C16 C17 . 1.401(5) ?
C17 C18 . 1.387(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.380(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.384(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.388(6) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.376(6) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.399(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.391(5) ?
C24 H24 . 0.9300 ?
C25 C25 2_756 1.488(7) ?
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
O1W H11 O41 2_765 0.85(2) 2.00(3) 2.797(4) 156(4)
O1W H12 N6 . 0.85(4) 1.88(2) 2.707(4) 166(5)
O2W H21 N8 . 0.86(2) 1.90(2) 2.751(4) 170(4)
O2W H22 N7 1_545 0.84(3) 2.01(3) 2.791(4) 157(4)
