#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208997
loop_
_publ_author_name
'Wang, Xiu-Li'
'Guo, Zhi-Chao'
'Liu, Guo-Cheng'
'Qu, Yun'
'Yang, Song'
'Lin, Hong-Yan'
'Zhang, Ju-Wen'
_publ_section_title
;
 Tuning the lead complexes based on a double 1,10-phenanthroline
 derivative with versatile coordination behavior by dicarboxylates: from
 0D nano-ring to an unprecedented 0D + 3D cocrystal
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              551
_journal_paper_doi               10.1039/c2ce26399h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C80 H60 N12 O16 Pb2'
_chemical_formula_weight         1859.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.083(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8908(7)
_cell_length_b                   16.1902(14)
_cell_length_c                   27.1562(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.52
_cell_volume                     3392.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18469
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0356
_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)+(0.0290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4784
_reflns_number_total             6643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26399h.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb -0.56156(2) 0.461747(12) 0.237577(7) 0.03482(7) Uani 1 1 d .
O1 O -0.8052(4) 0.4154(2) 0.27045(12) 0.0390(9) Uani 1 1 d .
O2 O -0.5671(4) 0.3982(2) 0.32834(12) 0.0416(9) Uani 1 1 d .
O3 O -1.4235(5) 0.4173(2) 0.71270(12) 0.0489(10) Uani 1 1 d .
O4 O -1.6719(5) 0.4111(2) 0.65574(13) 0.0503(10) Uani 1 1 d .
N1 N -0.7588(5) 0.3835(2) 0.15973(13) 0.0292(9) Uani 1 1 d .
N2 N -0.8191(5) 0.5432(2) 0.18035(13) 0.0307(9) Uani 1 1 d .
N3 N -1.5763(5) 0.4220(3) -0.15509(15) 0.0405(11) Uani 1 1 d .
N4 N -1.6491(5) 0.5802(3) -0.13501(14) 0.0340(10) Uani 1 1 d .
N5 N -1.2382(5) 0.5658(2) 0.02399(14) 0.0256(9) Uani 1 1 d .
N6 N -1.1737(5) 0.4004(2) 0.00309(13) 0.0282(9) Uani 1 1 d .
C1 C -0.7316(6) 0.3051(3) 0.15004(19) 0.0374(12) Uani 1 1 d .
H1A H -0.6504 0.2762 0.1735 0.045 Uiso 1 1 calc R
C2 C -0.8158(6) 0.2629(3) 0.10726(19) 0.0394(13) Uani 1 1 d .
H2A H -0.7924 0.2075 0.1024 0.047 Uiso 1 1 calc R
C3 C -0.9347(6) 0.3059(3) 0.07253(18) 0.0343(12) Uani 1 1 d .
H3A H -0.9925 0.2799 0.0432 0.041 Uiso 1 1 calc R
C4 C -0.9686(5) 0.3886(3) 0.08126(16) 0.0262(10) Uani 1 1 d .
C5 C -1.0926(6) 0.4370(3) 0.04582(17) 0.0269(11) Uani 1 1 d .
C6 C -1.1254(6) 0.5195(3) 0.05610(16) 0.0261(11) Uani 1 1 d .
C7 C -1.0334(6) 0.5572(3) 0.10313(17) 0.0279(11) Uani 1 1 d .
C8 C -1.0651(6) 0.6385(3) 0.11597(18) 0.0355(12) Uani 1 1 d .
H8A H -1.1461 0.6707 0.0945 0.043 Uiso 1 1 calc R
C9 C -0.9755(7) 0.6700(3) 0.16045(19) 0.0428(14) Uani 1 1 d .
H9A H -0.9954 0.7238 0.1699 0.051 Uiso 1 1 calc R
C10 C -0.8529(7) 0.6202(3) 0.19172(18) 0.0406(13) Uani 1 1 d .
H10A H -0.7923 0.6422 0.2219 0.049 Uiso 1 1 calc R
C11 C -0.9111(6) 0.5114(3) 0.13641(17) 0.0278(11) Uani 1 1 d .
C12 C -0.8770(6) 0.4253(3) 0.12545(16) 0.0252(10) Uani 1 1 d .
C13 C -1.2890(6) 0.4454(3) -0.02851(17) 0.0274(11) Uani 1 1 d .
C14 C -1.3808(6) 0.4063(3) -0.07459(17) 0.0275(11) Uani 1 1 d .
C15 C -1.3583(6) 0.3234(3) -0.08553(18) 0.0389(13) Uani 1 1 d .
H15A H -1.2838 0.2904 -0.0626 0.047 Uiso 1 1 calc R
C16 C -1.4469(7) 0.2905(3) -0.13039(19) 0.0465(14) Uani 1 1 d .
H16A H -1.4360 0.2349 -0.1378 0.056 Uiso 1 1 calc R
C17 C -1.5521(7) 0.3420(4) -0.1641(2) 0.0466(15) Uani 1 1 d .
H17A H -1.6093 0.3200 -0.1947 0.056 Uiso 1 1 calc R
C18 C -1.4959(6) 0.4531(3) -0.11033(17) 0.0318(11) Uani 1 1 d .
C19 C -1.5320(6) 0.5394(3) -0.09991(17) 0.0306(11) Uani 1 1 d .
C20 C -1.6832(7) 0.6578(3) -0.1252(2) 0.0417(14) Uani 1 1 d .
H20A H -1.7633 0.6864 -0.1492 0.050 Uiso 1 1 calc R
C21 C -1.6067(6) 0.6991(3) -0.08135(19) 0.0398(13) Uani 1 1 d .
H21A H -1.6362 0.7535 -0.0761 0.048 Uiso 1 1 calc R
C22 C -1.4871(6) 0.6582(3) -0.04599(19) 0.0354(12) Uani 1 1 d .
H22A H -1.4334 0.6846 -0.0164 0.043 Uiso 1 1 calc R
C23 C -1.4467(6) 0.5761(3) -0.05496(16) 0.0265(11) Uani 1 1 d .
C24 C -1.3210(6) 0.5285(3) -0.01833(16) 0.0258(10) Uani 1 1 d .
C25 C -0.7266(7) 0.4005(3) 0.31597(18) 0.0331(12) Uani 1 1 d .
C26 C -0.8363(6) 0.3911(3) 0.35498(17) 0.0311(11) Uani 1 1 d .
C27 C -1.0125(7) 0.4053(3) 0.3431(2) 0.0450(14) Uani 1 1 d .
H27A H -1.0665 0.4164 0.3100 0.054 Uiso 1 1 calc R
C28 C -1.1096(8) 0.4034(3) 0.3798(2) 0.0535(16) Uani 1 1 d .
H28A H -1.2281 0.4135 0.3710 0.064 Uiso 1 1 calc R
C29 C -1.0341(8) 0.3866(3) 0.4294(2) 0.0511(15) Uani 1 1 d .
C30 C -0.8566(9) 0.3697(3) 0.4415(2) 0.0548(17) Uani 1 1 d .
H30A H -0.8034 0.3566 0.4744 0.066 Uiso 1 1 calc R
C31 C -0.7595(7) 0.3724(3) 0.40448(19) 0.0446(14) Uani 1 1 d .
H31A H -0.6412 0.3615 0.4129 0.053 Uiso 1 1 calc R
C32 C -1.5119(7) 0.4131(3) 0.66742(18) 0.0361(12) Uani 1 1 d .
C33 C -1.4101(6) 0.4110(3) 0.62634(18) 0.0310(11) Uani 1 1 d .
C34 C -1.2305(7) 0.4034(3) 0.6382(2) 0.0435(14) Uani 1 1 d .
H34A H -1.1738 0.4004 0.6718 0.052 Uiso 1 1 calc R
C35 C -1.1359(8) 0.4003(3) 0.6015(2) 0.0524(15) Uani 1 1 d .
H35A H -1.0159 0.3957 0.6105 0.063 Uiso 1 1 calc R
C36 C -1.2148(8) 0.4040(3) 0.5516(2) 0.0509(16) Uani 1 1 d .
C37 C -1.3964(8) 0.4135(3) 0.53893(19) 0.0494(16) Uani 1 1 d .
H37A H -1.4519 0.4175 0.5052 0.059 Uiso 1 1 calc R
C38 C -1.4944(7) 0.4170(3) 0.57628(18) 0.0409(13) Uani 1 1 d .
H38A H -1.6141 0.4233 0.5677 0.049 Uiso 1 1 calc R
C39 C -1.1029(10) 0.3986(4) 0.5131(3) 0.072(2) Uani 1 1 d .
H39A H -0.9839 0.4010 0.5255 0.086 Uiso 1 1 calc R
C40 C -1.1495(10) 0.3914(4) 0.4678(3) 0.071(2) Uani 1 1 d .
H40A H -1.2684 0.3887 0.4551 0.085 Uiso 1 1 calc R
O1W O -0.3884(6) 0.2975(3) 0.24657(17) 0.0935(16) Uani 1 1 d .
H1WA H -0.3864 0.2474 0.2374 0.112 Uiso 1 1 d R
H1WB H -0.2960 0.3059 0.2359 0.112 Uiso 1 1 d R
O2W O 0.1503(5) 0.1431(2) 0.22701(14) 0.0615(11) Uani 1 1 d .
H2WA H 0.1595 0.0953 0.2403 0.074 Uiso 1 1 d R
H2WB H 0.2040 0.1284 0.2044 0.074 Uiso 1 1 d R
O3W O -0.0441(5) 0.2800(2) 0.23037(13) 0.0578(11) Uani 1 1 d .
H3WA H 0.0040 0.2330 0.2303 0.069 Uiso 1 1 d R
H3WB H 0.0287 0.3194 0.2345 0.069 Uiso 1 1 d R
O4W O 0.8576(5) 0.4896(2) 0.22896(13) 0.0605(11) Uani 1 1 d .
H4WA H 0.7876 0.4715 0.2031 0.073 Uiso 1 1 d R
H4WB H 0.9412 0.4556 0.2319 0.073 Uiso 1 1 d R
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'
Pb Pb -3.3944 10.1111 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Pb1 O1 84.72(12) 3_366 .
O3 Pb1 N2 78.51(12) 3_366 .
O1 Pb1 N2 78.30(11) . .
O3 Pb1 N1 138.20(12) 3_366 .
O1 Pb1 N1 76.52(11) . .
N2 Pb1 N1 61.39(12) . .
O3 Pb1 O2 77.48(11) 3_366 .
O1 Pb1 O2 50.95(10) . .
N2 Pb1 O2 125.08(11) . .
N1 Pb1 O2 115.29(11) . .
C25 O1 Pb1 98.8(3) . .
C25 O2 Pb1 87.1(3) . .
C32 O3 Pb1 120.2(3) . 3_366
C1 N1 C12 117.4(4) . .
C1 N1 Pb1 121.4(3) . .
C12 N1 Pb1 120.7(3) . .
C10 N2 C11 117.7(4) . .
C10 N2 Pb1 120.1(3) . .
C11 N2 Pb1 122.0(3) . .
C17 N3 C18 118.0(5) . .
C20 N4 C19 117.4(5) . .
C6 N5 C24 116.4(4) . .
C13 N6 C5 117.1(4) . .
N1 C1 C2 124.7(5) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C3 C2 C1 117.5(5) . .
C3 C2 H2A 121.2 . .
C1 C2 H2A 121.2 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C3 C4 C12 118.1(4) . .
C3 C4 C5 122.2(4) . .
C12 C4 C5 119.7(4) . .
N6 C5 C6 121.3(4) . .
N6 C5 C4 118.0(4) . .
C6 C5 C4 120.7(4) . .
N5 C6 C5 122.0(4) . .
N5 C6 C7 118.4(4) . .
C5 C6 C7 119.6(4) . .
C11 C7 C8 118.5(4) . .
C11 C7 C6 119.6(4) . .
C8 C7 C6 121.9(4) . .
C9 C8 C7 119.1(5) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C10 119.0(5) . .
C8 C9 H9A 120.5 . .
C10 C9 H9A 120.5 . .
N2 C10 C9 123.2(5) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
N2 C11 C7 122.5(4) . .
N2 C11 C12 116.9(4) . .
C7 C11 C12 120.6(4) . .
N1 C12 C4 122.4(4) . .
N1 C12 C11 117.8(4) . .
C4 C12 C11 119.8(4) . .
N6 C13 C24 121.6(4) . .
N6 C13 C14 117.9(4) . .
C24 C13 C14 120.5(4) . .
C15 C14 C18 117.7(4) . .
C15 C14 C13 122.7(4) . .
C18 C14 C13 119.6(4) . .
C16 C15 C14 119.8(5) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 C17 118.4(5) . .
C15 C16 H16A 120.8 . .
C17 C16 H16A 120.8 . .
N3 C17 C16 123.6(5) . .
N3 C17 H17A 118.2 . .
C16 C17 H17A 118.2 . .
N3 C18 C14 122.4(5) . .
N3 C18 C19 117.3(4) . .
C14 C18 C19 120.3(4) . .
N4 C19 C23 122.7(5) . .
N4 C19 C18 117.5(4) . .
C23 C19 C18 119.8(4) . .
N4 C20 C21 124.0(5) . .
N4 C20 H20A 118.0 . .
C21 C20 H20A 118.0 . .
C22 C21 C20 118.8(5) . .
C22 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
C21 C22 C23 119.1(5) . .
C21 C22 H22A 120.5 . .
C23 C22 H22A 120.5 . .
C19 C23 C22 118.1(4) . .
C19 C23 C24 120.1(4) . .
C22 C23 C24 121.8(4) . .
N5 C24 C13 121.6(4) . .
N5 C24 C23 118.9(4) . .
C13 C24 C23 119.5(4) . .
O2 C25 O1 121.9(5) . .
O2 C25 C26 120.5(4) . .
O1 C25 C26 117.5(4) . .
C27 C26 C31 118.5(5) . .
C27 C26 C25 121.2(4) . .
C31 C26 C25 120.2(5) . .
C28 C27 C26 120.9(5) . .
C28 C27 H27A 119.6 . .
C26 C27 H27A 119.6 . .
C27 C28 C29 121.2(6) . .
C27 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C28 C29 C30 118.3(5) . .
C28 C29 C40 117.3(6) . .
C30 C29 C40 124.3(6) . .
C31 C30 C29 120.2(5) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C26 C31 C30 120.9(5) . .
C26 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
O4 C32 O3 124.6(5) . .
O4 C32 C33 118.9(5) . .
O3 C32 C33 116.4(5) . .
C38 C33 C34 119.4(5) . .
C38 C33 C32 120.3(5) . .
C34 C33 C32 120.3(5) . .
C35 C34 C33 121.3(5) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
C34 C35 C36 121.1(6) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C35 C36 C37 118.3(5) . .
C35 C36 C39 118.3(6) . .
C37 C36 C39 123.5(6) . .
C38 C37 C36 121.0(5) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C33 C38 C37 118.9(5) . .
C33 C38 H38A 120.5 . .
C37 C38 H38A 120.5 . .
C40 C39 C36 127.8(8) . .
C40 C39 H39A 116.1 . .
C36 C39 H39A 116.1 . .
C39 C40 C29 127.0(8) . .
C39 C40 H40A 116.5 . .
C29 C40 H40A 116.5 . .
H1WA O1W H1WB 89.0 . .
H2WA O2W H2WB 92.2 . .
H3WA O3W H3WB 112.5 . .
H4WA O4W H4WB 102.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O3 2.395(4) 3_366
Pb1 O1 2.403(3) .
Pb1 N2 2.639(4) .
Pb1 N1 2.668(4) .
Pb1 O2 2.680(3) .
O1 C25 1.285(5) .
O2 C25 1.233(5) .
O3 C32 1.282(6) .
O3 Pb1 2.395(3) 3_366
O4 C32 1.236(6) .
N1 C1 1.322(6) .
N1 C12 1.354(5) .
N2 C10 1.324(6) .
N2 C11 1.361(6) .
N3 C17 1.338(6) .
N3 C18 1.346(6) .
N4 C20 1.323(6) .
N4 C19 1.353(6) .
N5 C6 1.338(5) .
N5 C24 1.341(5) .
N6 C13 1.329(5) .
N6 C5 1.340(5) .
C1 C2 1.392(7) .
C1 H1A 0.9300 .
C2 C3 1.372(6) .
C2 H2A 0.9300 .
C3 C4 1.396(6) .
C3 H3A 0.9300 .
C4 C12 1.397(6) .
C4 C5 1.451(6) .
C5 C6 1.400(6) .
C6 C7 1.463(6) .
C7 C11 1.391(6) .
C7 C8 1.398(6) .
C8 C9 1.365(6) .
C8 H8A 0.9300 .
C9 C10 1.402(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.461(6) .
C13 C24 1.407(6) .
C13 C14 1.453(6) .
C14 C15 1.394(6) .
C14 C18 1.404(6) .
C15 C16 1.378(6) .
C15 H15A 0.9300 .
C16 C17 1.380(7) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.465(7) .
C19 C23 1.397(6) .
C20 C21 1.389(7) .
C20 H20A 0.9300 .
C21 C22 1.368(6) .
C21 H21A 0.9300 .
C22 C23 1.399(6) .
C22 H22A 0.9300 .
C23 C24 1.468(6) .
C25 C26 1.510(6) .
C26 C27 1.379(7) .
C26 C31 1.387(6) .
C27 C28 1.378(7) .
C27 H27A 0.9300 .
C28 C29 1.380(8) .
C28 H28A 0.9300 .
C29 C30 1.397(8) .
C29 C40 1.522(8) .
C30 C31 1.386(7) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.505(7) .
C33 C38 1.386(6) .
C33 C34 1.392(7) .
C34 C35 1.367(7) .
C34 H34A 0.9300 .
C35 C36 1.369(8) .
C35 H35A 0.9300 .
C36 C37 1.410(8) .
C36 C39 1.504(8) .
C37 C38 1.400(7) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.215(8) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
