#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210082.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_2210082
loop_
_publ_author_name
'Ma, Peng-Tao'
'Hu, Fu-Xin'
'Li, Ming-Xue'
'Wang, Jing-Ping'
_publ_section_title
;
 Hydronium μ-chloro-bis[bis(1,10-phenanthroline)copper(I)]
 hexatungstate monohydrate
;
_journal_coeditor_code           BI2028
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2241
_journal_page_last               m2243
_journal_paper_doi               10.1107/S160053680603220X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(H3 O) [Cu2 Cl (C12 H8 N2)4] [W6 O19], H2 O'
_chemical_formula_moiety
'H3 O +, C48 H32 Cl Cu2 N8 +, W6 O19 2-, H2 O'
_chemical_formula_sum            'C48 H37 Cl Cu2 N8 O21 W6'
_chemical_formula_weight         2327.48
_chemical_name_systematic
;
hydronium μ-chloro-bis[bis(1,10-phenanthroline)copper(I)] hexatungstate
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.135(2)
_cell_length_b                   16.2883(14)
_cell_length_c                   14.1273(13)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     5303.2(8)
_computing_cell_refinement       RAXIS
_computing_data_collection
;
RAXIS (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       φ
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.882
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4268
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.685
_refine_diff_density_min         -3.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0407
_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)+(0.0745P)²+13.1567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3729
_reflns_number_total             4659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210082
_cod_database_fobs_code          2210082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
W W1 0.244940(16) 0.10754(3) 0.50394(3) 0.03729(15) Uani d . 1
W W2 0.152291(18) 0.25799(2) 0.45369(4) 0.04041(16) Uani d . 1
W W3 0.22545(3) 0.24489(3) 0.31865(4) 0.05405(18) Uani d . 1
Cu Cu1 0.03179(5) 0.24901(6) 0.62481(12) 0.0418(3) Uani d . 1
Cl Cl1 0.0000 0.1811(2) 0.7500 0.0398(8) Uani d S 1
O O1 0.2422(3) 0.0015(5) 0.5099(6) 0.055(2) Uani d . 1
O O2 0.0809(3) 0.2647(5) 0.4236(10) 0.074(3) Uani d . 1
O O3 0.2099(7) 0.2394(6) 0.1878(9) 0.095(4) Uani d . 1
O O4 0.1666(3) 0.1430(4) 0.4633(6) 0.0396(16) Uani d . 1
O O5 0.1528(3) 0.2550(4) 0.3171(6) 0.049(2) Uani d . 1
O O6 0.2266(3) 0.1306(4) 0.3577(5) 0.0473(18) Uani d . 1
O O7 0.2651(3) 0.1384(4) 0.6467(5) 0.0417(16) Uani d . 1
O O8 0.1910(4) 0.2606(4) 0.6075(7) 0.049(2) Uani d . 1
O O9 0.1754(3) 0.3706(4) 0.4611(6) 0.0425(17) Uani d . 1
O O10 0.2500 0.2500 0.5000 0.0229(19) Uani d S 1
N N1 -0.0354(3) 0.3247(5) 0.5785(6) 0.0388(19) Uani d . 1
N N2 0.0771(4) 0.3586(5) 0.6688(7) 0.043(2) Uani d . 1
N N3 0.0980(3) 0.1715(5) 0.6767(6) 0.0357(19) Uani d . 1
N N4 0.0014(3) 0.1756(4) 0.4910(6) 0.0283(16) Uani d . 1
C C1 -0.0907(4) 0.3057(8) 0.5404(9) 0.053(3) Uani d . 1
H H1A -0.1014 0.2508 0.5278 0.063 Uiso calc R 1
C C2 -0.1338(5) 0.3645(8) 0.5182(9) 0.059(3) Uani d . 1
H H2A -0.1723 0.3482 0.4896 0.071 Uiso calc R 1
C C3 -0.1205(5) 0.4417(9) 0.5370(9) 0.062(3) Uani d . 1
H H3A -0.1492 0.4802 0.5247 0.075 Uiso calc R 1
C C4 -0.0617(6) 0.4674(7) 0.5765(9) 0.058(3) Uani d . 1
C C5 -0.0202(4) 0.4042(6) 0.5991(7) 0.038(2) Uani d . 1
C C6 -0.0429(8) 0.5474(8) 0.5990(10) 0.077(4) Uani d . 1
H H6A -0.0700 0.5886 0.5859 0.093 Uiso calc R 1
C C7 0.0137(8) 0.5681(7) 0.6396(11) 0.077(5) Uani d . 1
H H7A 0.0248 0.6230 0.6506 0.093 Uiso calc R 1
C C8 0.0568(6) 0.5041(7) 0.6657(8) 0.052(3) Uani d . 1
C C9 0.0390(5) 0.4224(6) 0.6459(7) 0.042(2) Uani d . 1
C C10 0.1157(7) 0.5211(8) 0.7117(9) 0.067(4) Uani d . 1
H H10A 0.1289 0.5749 0.7280 0.081 Uiso calc R 1
C C11 0.1527(7) 0.4605(11) 0.7321(10) 0.082(5) Uani d . 1
H H11A 0.1921 0.4719 0.7615 0.099 Uiso calc R 1
C C12 0.1321(5) 0.3737(8) 0.7084(9) 0.053(3) Uani d . 1
H H12A 0.1583 0.3311 0.7219 0.064 Uiso calc R 1
C C13 0.1442(4) 0.1734(8) 0.7726(9) 0.054(3) Uani d . 1
H H13A 0.1486 0.2152 0.8206 0.065 Uiso calc R 1
C C14 0.1868(5) 0.1118(9) 0.8015(10) 0.068(4) Uani d . 1
H H14A 0.2192 0.1128 0.8690 0.081 Uiso calc R 1
C C15 0.1808(5) 0.0500(8) 0.7306(12) 0.071(4) Uani d . 1
H H15A 0.2090 0.0094 0.7505 0.085 Uiso calc R 1
C C16 0.1319(4) 0.0479(6) 0.6276(8) 0.039(2) Uani d . 1
C C17 0.0910(4) 0.1116(5) 0.6065(7) 0.0290(19) Uani d . 1
C C18 0.1199(5) -0.0140(6) 0.5501(11) 0.055(3) Uani d . 1
H H18A 0.1459 -0.0568 0.5635 0.066 Uiso calc R 1
C C19 0.0713(6) -0.0104(7) 0.4584(11) 0.058(3) Uani d . 1
H H19A 0.0647 -0.0510 0.4076 0.070 Uiso calc R 1
C C20 0.0290(4) 0.0505(6) 0.4325(8) 0.038(2) Uani d . 1
C C21 0.0393(4) 0.1127(5) 0.5059(7) 0.0284(19) Uani d . 1
C C22 -0.0250(5) 0.0534(8) 0.3368(9) 0.056(3) Uani d . 1
H H22A -0.0350 0.0111 0.2870 0.067 Uiso calc R 1
C C23 -0.0621(5) 0.1168(7) 0.3173(7) 0.045(3) Uani d . 1
H H23A -0.0966 0.1201 0.2534 0.054 Uiso calc R 1
C C24 -0.0468(4) 0.1773(6) 0.3966(8) 0.039(2) Uani d . 1
H H24A -0.0718 0.2215 0.3826 0.047 Uiso calc R 1
O O1W 0.2521(11) 0.177(2) 0.067(2) 0.136(13) Uani d P 0.55
O O1W' 0.2137(15) 0.1658(19) 0.018(2) 0.114(11) Uani d P 0.45
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 W1 O7 . . 102.1(3) ?
O1 W1 O6 . . 104.6(3) ?
O7 W1 O6 . . 153.3(3) ?
O1 W1 O9 . 7_556 103.6(3) ?
O7 W1 O9 . 7_556 87.4(3) ?
O6 W1 O9 . 7_556 86.0(3) ?
O1 W1 O4 . . 104.5(3) ?
O7 W1 O4 . . 87.7(3) ?
O6 W1 O4 . . 86.0(3) ?
O9 W1 O4 7_556 . 151.9(3) ?
O1 W1 O10 . . 178.7(2) ?
O7 W1 O10 . . 76.7(2) ?
O6 W1 O10 . . 76.6(2) ?
O9 W1 O10 7_556 . 75.9(2) ?
O4 W1 O10 . . 76.08(19) ?
O2 W2 O4 . . 103.6(3) ?
O2 W2 O8 . . 102.1(5) ?
O4 W2 O8 . . 87.7(3) ?
O2 W2 O9 . . 103.4(3) ?
O4 W2 O9 . . 153.1(3) ?
O8 W2 O9 . . 86.1(3) ?
O2 W2 O5 . . 105.9(5) ?
O4 W2 O5 . . 87.3(3) ?
O8 W2 O5 . . 151.9(3) ?
O9 W2 O5 . . 85.9(3) ?
O2 W2 O10 . . 178.2(4) ?
O4 W2 O10 . . 76.82(18) ?
O8 W2 O10 . . 76.1(2) ?
O9 W2 O10 . . 76.23(18) ?
O5 W2 O10 . . 75.9(2) ?
O3 W3 O5 . . 105.5(6) ?
O3 W3 O8 . 7_556 102.5(6) ?
O5 W3 O8 . 7_556 152.0(3) ?
O3 W3 O6 . . 102.9(4) ?
O5 W3 O6 . . 88.2(3) ?
O8 W3 O6 7_556 . 86.5(3) ?
O3 W3 O7 . 7_556 105.2(4) ?
O5 W3 O7 . 7_556 85.7(3) ?
O8 W3 O7 7_556 7_556 86.1(3) ?
O6 W3 O7 . 7_556 151.9(3) ?
O3 W3 O10 . . 177.9(5) ?
O5 W3 O10 . . 76.4(2) ?
O8 W3 O10 7_556 . 75.7(2) ?
O6 W3 O10 . . 76.23(19) ?
O7 W3 O10 7_556 . 75.67(19) ?
N3 Cu1 N1 . . 177.2(3) y
N3 Cu1 N4 . . 82.0(3) y
N1 Cu1 N4 . . 99.2(3) y
N3 Cu1 N2 . . 99.3(3) y
N1 Cu1 N2 . . 81.7(3) y
N4 Cu1 N2 . . 134.2(3) y
N3 Cu1 Cl1 . . 88.9(2) y
N1 Cu1 Cl1 . . 88.3(2) y
N4 Cu1 Cl1 . . 106.0(2) y
N2 Cu1 Cl1 . . 119.8(2) y
Cu1 Cl1 Cu1 . 2_556 128.24(14) y
W2 O4 W1 . . 117.4(3) ?
W3 O5 W2 . . 117.9(4) ?
W1 O6 W3 . . 117.1(3) ?
W1 O7 W3 . 7_556 117.7(3) ?
W2 O8 W3 . 7_556 118.0(3) ?
W2 O9 W1 . 7_556 117.6(3) ?
W2 O10 W2 . 7_556 180.00(2) ?
W2 O10 W1 . . 89.730(13) ?
W2 O10 W1 7_556 . 90.270(13) ?
W2 O10 W1 . 7_556 90.270(13) ?
W2 O10 W1 7_556 7_556 89.730(13) ?
W1 O10 W1 . 7_556 180.0 ?
W2 O10 W3 . 7_556 90.218(19) ?
W2 O10 W3 7_556 7_556 89.782(19) ?
W1 O10 W3 . 7_556 89.921(14) ?
W1 O10 W3 7_556 7_556 90.079(14) ?
W2 O10 W3 . . 89.782(19) ?
W2 O10 W3 7_556 . 90.218(19) ?
W1 O10 W3 . . 90.079(14) ?
W1 O10 W3 7_556 . 89.921(14) ?
W3 O10 W3 7_556 . 180.0 ?
C1 N1 C5 . . 117.9(9) ?
C1 N1 Cu1 . . 128.1(8) ?
C5 N1 Cu1 . . 113.7(6) ?
C12 N2 C9 . . 119.6(10) ?
C12 N2 Cu1 . . 130.8(8) ?
C9 N2 Cu1 . . 109.6(6) ?
C13 N3 C17 . . 121.0(9) ?
C13 N3 Cu1 . . 125.4(7) ?
C17 N3 Cu1 . . 113.5(6) ?
C24 N4 C21 . . 116.2(8) ?
C24 N4 Cu1 . . 132.9(6) ?
C21 N4 Cu1 . . 110.8(5) ?
N1 C1 C2 . . 122.9(11) ?
N1 C1 H1A . . 118.5 ?
C2 C1 H1A . . 118.5 ?
C3 C2 C1 . . 120.6(11) ?
C3 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
C2 C3 C4 . . 119.9(11) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C6 C4 C5 . . 118.9(13) ?
C6 C4 C3 . . 124.7(13) ?
C5 C4 C3 . . 116.3(11) ?
N1 C5 C9 . . 117.0(8) ?
N1 C5 C4 . . 122.3(10) ?
C9 C5 C4 . . 120.7(10) ?
C7 C6 C4 . . 122.3(13) ?
C7 C6 H6A . . 118.8 ?
C4 C6 H6A . . 118.8 ?
C6 C7 C8 . . 119.4(12) ?
C6 C7 H7A . . 120.3 ?
C8 C7 H7A . . 120.3 ?
C10 C8 C9 . . 118.4(12) ?
C10 C8 C7 . . 122.2(12) ?
C9 C8 C7 . . 119.4(12) ?
N2 C9 C8 . . 122.8(10) ?
N2 C9 C5 . . 118.0(9) ?
C8 C9 C5 . . 119.2(10) ?
C11 C10 C8 . . 119.5(12) ?
C11 C10 H10A . . 120.2 ?
C8 C10 H10A . . 120.2 ?
C10 C11 C12 . . 120.7(12) ?
C10 C11 H11A . . 119.6 ?
C12 C11 H11A . . 119.6 ?
N2 C12 C11 . . 119.0(12) ?
N2 C12 H12A . . 120.5 ?
C11 C12 H12A . . 120.5 ?
N3 C13 C14 . . 119.7(11) ?
N3 C13 H13A . . 120.2 ?
C14 C13 H13A . . 120.2 ?
C15 C14 C13 . . 120.4(11) ?
C15 C14 H14A . . 119.8 ?
C13 C14 H14A . . 119.8 ?
C14 C15 C16 . . 120.3(11) ?
C14 C15 H15A . . 119.9 ?
C16 C15 H15A . . 119.9 ?
C18 C16 C15 . . 125.3(10) ?
C18 C16 C17 . . 119.4(9) ?
C15 C16 C17 . . 115.2(10) ?
N3 C17 C16 . . 123.4(8) ?
N3 C17 C21 . . 117.5(8) ?
C16 C17 C21 . . 119.1(8) ?
C19 C18 C16 . . 119.3(10) ?
C19 C18 H18A . . 120.4 ?
C16 C18 H18A . . 120.4 ?
C18 C19 C20 . . 124.3(11) ?
C18 C19 H19A . . 117.9 ?
C20 C19 H19A . . 117.9 ?
C21 C20 C19 . . 118.3(10) ?
C21 C20 C22 . . 116.3(9) ?
C19 C20 C22 . . 125.4(10) ?
N4 C21 C20 . . 124.2(8) ?
N4 C21 C17 . . 116.1(8) ?
C20 C21 C17 . . 119.6(8) ?
C23 C22 C20 . . 120.9(10) ?
C23 C22 H22A . . 119.6 ?
C20 C22 H22A . . 119.6 ?
C22 C23 C24 . . 117.9(10) ?
C22 C23 H23A . . 121.1 ?
C24 C23 H23A . . 121.1 ?
N4 C24 C23 . . 124.3(9) ?
N4 C24 H24A . . 117.9 ?
C23 C24 H24A . . 117.9 ?
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
W1 O1 . 1.733(8) ?
W1 O7 . 1.896(7) ?
W1 O6 . 1.925(7) ?
W1 O9 7_556 1.933(6) ?
W1 O4 . 1.937(6) ?
W1 O10 . 2.3263(5) ?
W2 O2 . 1.710(7) ?
W2 O4 . 1.902(6) ?
W2 O8 . 1.917(9) ?
W2 O9 . 1.918(7) ?
W2 O5 . 1.937(8) ?
W2 O10 . 2.3217(4) ?
W3 O3 . 1.697(10) ?
W3 O5 . 1.895(9) ?
W3 O8 7_556 1.929(9) ?
W3 O6 . 1.937(7) ?
W3 O7 7_556 1.949(7) ?
W3 O10 . 2.3307(5) ?
Cu1 N1 . 1.986(7) y
Cu1 N2 . 2.069(8) y
Cu1 N3 . 1.983(7) y
Cu1 N4 . 2.054(7) y
Cu1 Cl1 . 2.535(2) y
Cl1 Cu1 2_556 2.535(2) ?
O7 W3 7_556 1.949(7) ?
O8 W3 7_556 1.929(9) ?
O9 W1 7_556 1.933(6) ?
O10 W2 7_556 2.3217(4) ?
O10 W1 7_556 2.3263(5) ?
O10 W3 7_556 2.3307(5) ?
N1 C1 . 1.319(12) ?
N1 C5 . 1.346(12) ?
N2 C12 . 1.297(13) ?
N2 C9 . 1.368(12) ?
N3 C13 . 1.323(12) ?
N3 C17 . 1.341(11) ?
N4 C24 . 1.333(11) ?
N4 C21 . 1.370(10) ?
C1 C2 . 1.397(14) ?
C1 H1A . 0.930 ?
C2 C3 . 1.298(17) ?
C2 H2A . 0.930 ?
C3 C4 . 1.427(17) ?
C3 H3A . 0.930 ?
C4 C6 . 1.376(19) ?
C4 C5 . 1.419(14) ?
C5 C9 . 1.398(14) ?
C6 C7 . 1.35(2) ?
C6 H6A . 0.930 ?
C7 C8 . 1.449(18) ?
C7 H7A . 0.930 ?
C8 C10 . 1.387(17) ?
C8 C9 . 1.394(14) ?
C10 C11 . 1.31(2) ?
C10 H10A . 0.930 ?
C11 C12 . 1.494(18) ?
C11 H11A . 0.930 ?
C12 H12A . 0.930 ?
C13 C14 . 1.409(16) ?
C13 H13A . 0.930 ?
C14 C15 . 1.376(19) ?
C14 H14A . 0.930 ?
C15 C16 . 1.414(16) ?
C15 H15A . 0.930 ?
C16 C18 . 1.411(15) ?
C16 C17 . 1.415(12) ?
C17 C21 . 1.427(12) ?
C18 C19 . 1.320(16) ?
C18 H18A . 0.930 ?
C19 C20 . 1.399(15) ?
C19 H19A . 0.930 ?
C20 C21 . 1.382(12) ?
C20 C22 . 1.423(15) ?
C22 C23 . 1.352(16) ?
C22 H22A . 0.930 ?
C23 C24 . 1.401(14) ?
C23 H23A . 0.930 ?
C24 H24A . 0.930 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1W O1 6 3.00(3) yes
O1W O3 . 2.64(3) yes
O1W O1W 7 3.00(8) yes
O1W O1W' 7 3.13(4) yes
O1W' O1 6 2.84(3) yes
O1W' O3 . 2.72(3) yes
O1W' O1W' 7 3.51(7) yes
