#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102069.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_8102069
loop_
_publ_author_name
'Zhang, B.-S.'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-bromobenzoato)
lead(II) hydrate (1:2.5), [Pb(C₇H₄O₂Br)₂(C₁₂H₈N₂)₂] 
· 2.5H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               513
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Pb(C7H4O2Br)2(C12H8N2)2] &#x00B7; 2.5H2O'
_chemical_formula_sum            'C76 H58 Br4 N8 O13 Pb2'
_chemical_formula_weight         2025.32
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(2-bromo-benzoato)lead(II) hydrate (1:2.5)
;
_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                95.1320(10)
_cell_angle_beta                 112.6900(10)
_cell_angle_gamma                103.8950(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6717(2)
_cell_length_b                   12.5543(2)
_cell_length_c                   13.6995(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1760.28(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38709
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0412
_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)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                7226
_reflns_number_total             10089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1903.cff
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.271695(17) 0.256910(14) 0.352449(14) 0.04434(8) Uani 1 2 i d . . .
N1 N 0.2760(4) 0.4484(3) 0.4592(3) 0.0472(9) Uani 1 2 i d . . .
N2 N 0.1032(4) 0.2466(3) 0.4404(4) 0.0544(11) Uani 1 2 i d . . .
N3 N 0.0785(4) 0.2974(3) 0.2027(3) 0.0473(9) Uani 1 2 i d . . .
N4 N 0.0845(4) 0.0834(3) 0.2184(4) 0.0526(10) Uani 1 2 i d . . .
Br1 Br 0.57933(8) 0.27100(8) 0.10525(7) 0.0883(2) Uani 1 2 i d . . .
Br2 Br 0.54500(11) -0.01342(9) 0.63477(8) 0.0867(3) Uani 0.75 2 i d P A -1
Br2' Br 0.2036(4) 0.1641(4) 0.6879(3) 0.1117(12) Uani 0.25 2 i d PD B -2
O1 O 0.3749(4) 0.4120(3) 0.2470(3) 0.0591(9) Uani 1 2 i d . . .
O1W O 0.3784(4) 0.6342(3) 0.2266(3) 0.0725(11) Uani 1 2 i d D . .
H1WA H 0.3640 0.5662 0.2254 0.109 Uiso 1 2 i d RD . .
H1WB H 0.4577 0.6611 0.2635 0.109 Uiso 1 2 i d RD . .
O2 O 0.3442(5) 0.2338(3) 0.1880(3) 0.0699(11) Uani 1 2 i d . . .
O2W O 0.1871(8) 0.7061(7) 0.2553(7) 0.145(3) Uani 1 2 i d D . .
H2WA H 0.1576 0.7165 0.1899 0.217 Uiso 1 2 i d RD . .
H2WB H 0.2543 0.6894 0.2583 0.217 Uiso 1 2 i d RD . .
O3 O 0.2900(5) 0.0857(3) 0.4649(3) 0.0777(13) Uani 1 2 i d . A .
O3W O 0.2950(18) 0.8620(18) 0.3948(18) 0.208(9) Uani 0.50 2 i d PD . .
H3WA H 0.3062 0.9074 0.4499 0.313 Uiso 0.50 2 i d PRD . .
H3WB H 0.3622 0.8419 0.4033 0.313 Uiso 0.50 2 i d PRD . .
O4 O 0.4247(5) 0.2465(4) 0.5733(4) 0.0931(16) Uani 1 2 i d . A .
C1 C 0.2621(7) 0.4092(4) 0.0050(5) 0.0661(17) Uani 1 2 i d . . .
H1 H 0.2029 0.4270 0.0286 0.079 Uiso 1 2 i calc R . .
C2 C 0.2629(7) 0.4266(6) -0.0887(6) 0.0738(18) Uani 1 2 i d . . .
H2 H 0.2021 0.4594 -0.1300 0.089 Uiso 1 2 i calc R . .
C3 C 0.3436(7) 0.4014(6) -0.1303(5) 0.0719(17) Uani 1 2 i d . . .
H3 H 0.3359 0.4151 -0.1978 0.086 Uiso 1 2 i calc R . .
C4 C 0.4379(7) 0.3548(5) -0.0705(5) 0.0658(15) Uani 1 2 i d . . .
H4 H 0.4949 0.3379 -0.0973 0.079 Uiso 1 2 i calc R . .
C5 C 0.4467(5) 0.3336(4) 0.0284(4) 0.0558(13) Uani 1 2 i d . . .
C6 C 0.3647(5) 0.3579(4) 0.0715(4) 0.0534(12) Uani 1 2 i d . . .
C7 C 0.3657(5) 0.3333(4) 0.1793(4) 0.0499(11) Uani 1 2 i d . . .
C8 C 0.3552(5) 0.5476(4) 0.4654(4) 0.0546(13) Uani 1 2 i d . . .
H8 H 0.4049 0.5504 0.4259 0.066 Uiso 1 2 i calc R . .
C9 C 0.3674(5) 0.6459(4) 0.5268(4) 0.0593(14) Uani 1 2 i d . . .
H9 H 0.4230 0.7131 0.5274 0.071 Uiso 1 2 i calc R . .
C10 C 0.2977(6) 0.6445(5) 0.5869(4) 0.0609(14) Uani 1 2 i d . . .
H10 H 0.3058 0.7103 0.6295 0.073 Uiso 1 2 i calc R . .
C11 C 0.2129(5) 0.5413(4) 0.5834(4) 0.0497(11) Uani 1 2 i d . . .
C12 C 0.1311(6) 0.5327(5) 0.6411(5) 0.0620(14) Uani 1 2 i d . . .
H12 H 0.1365 0.5963 0.6850 0.074 Uiso 1 2 i calc R . .
C13 C 0.0478(6) 0.4341(5) 0.6322(5) 0.0586(13) Uani 1 2 i d . . .
H13 H -0.0036 0.4304 0.6703 0.070 Uiso 1 2 i calc R . .
C14 C 0.0365(5) 0.3349(5) 0.5655(4) 0.0564(13) Uani 1 2 i d . . .
C15 C -0.0501(6) 0.2314(5) 0.5569(6) 0.0683(16) Uani 1 2 i d . . .
H15 H -0.0990 0.2245 0.5972 0.082 Uiso 1 2 i calc R . .
C16 C -0.0599(7) 0.1407(5) 0.4871(6) 0.082(2) Uani 1 2 i d . . .
H16 H -0.1194 0.0716 0.4766 0.099 Uiso 1 2 i calc R . .
C17 C 0.0193(6) 0.1520(5) 0.4317(6) 0.0683(16) Uani 1 2 i d . . .
H17 H 0.0120 0.0888 0.3861 0.082 Uiso 1 2 i calc R . .
C18 C 0.1138(5) 0.3388(4) 0.5074(4) 0.0477(11) Uani 1 2 i d . . .
C19 C 0.2042(5) 0.4448(4) 0.5161(4) 0.0444(10) Uani 1 2 i d . . .
C20 C 0.0889(6) -0.0210(4) 0.2238(5) 0.0613(14) Uani 1 2 i d . . .
H20 H 0.1568 -0.0323 0.2816 0.074 Uiso 1 2 i calc R . .
C21 C -0.0050(6) -0.1154(5) 0.1457(6) 0.0694(17) Uani 1 2 i d . . .
H21 H 0.0004 -0.1873 0.1524 0.083 Uiso 1 2 i calc R . .
C22 C -0.1030(6) -0.0990(5) 0.0608(5) 0.0649(15) Uani 1 2 i d . . .
H22 H -0.1644 -0.1599 0.0076 0.078 Uiso 1 2 i calc R . .
C23 C -0.1126(5) 0.0098(4) 0.0527(4) 0.0530(12) Uani 1 2 i d . . .
C24 C -0.2160(6) 0.0317(5) -0.0319(5) 0.0688(16) Uani 1 2 i d . . .
H24 H -0.2813 -0.0281 -0.0842 0.083 Uiso 1 2 i calc R . .
C25 C -0.2223(6) 0.1371(6) -0.0386(5) 0.0677(16) Uani 1 2 i d . . .
H25 H -0.2919 0.1490 -0.0943 0.081 Uiso 1 2 i calc R . .
C26 C -0.1216(5) 0.2304(5) 0.0402(4) 0.0537(12) Uani 1 2 i d . . .
C27 C -0.1203(6) 0.3408(5) 0.0325(5) 0.0611(14) Uani 1 2 i d . . .
H27 H -0.1865 0.3561 -0.0237 0.073 Uiso 1 2 i calc R . .
C28 C -0.0190(6) 0.4269(5) 0.1100(5) 0.0592(13) Uani 1 2 i d . . .
H28 H -0.0163 0.5010 0.1064 0.071 Uiso 1 2 i calc R . .
C29 C 0.0789(5) 0.4024(4) 0.1934(4) 0.0518(12) Uani 1 2 i d . . .
H29 H 0.1471 0.4613 0.2445 0.062 Uiso 1 2 i calc R . .
C30 C -0.0185(5) 0.2124(4) 0.1275(4) 0.0450(10) Uani 1 2 i d . . .
C31 C -0.0139(5) 0.0994(4) 0.1349(4) 0.0466(11) Uani 1 2 i d . . .
C32 C 0.3066(9) 0.1158(9) 0.7074(8) 0.115(3) Uani 1 2 i d D . .
H32 H 0.2626 0.1677 0.6833 0.138 Uiso 0.75 2 i calc PR B -1
C33 C 0.2907(14) 0.0806(11) 0.7915(10) 0.144(5) Uani 1 2 i d . B .
H33 H 0.2421 0.1048 0.8240 0.173 Uiso 1 2 i calc R . .
C34 C 0.3542(11) 0.0054(9) 0.8225(8) 0.115(3) Uani 1 2 i d . . .
H34 H 0.3434 -0.0282 0.8774 0.138 Uiso 1 2 i calc R B .
C35 C 0.4317(9) -0.0266(8) 0.7829(8) 0.100(3) Uani 1 2 i d . A .
H35 H 0.4794 -0.0746 0.8119 0.121 Uiso 1 2 i calc R . .
C36 C 0.4348(7) 0.0210(6) 0.6897(6) 0.085(2) Uani 1 2 i d . . .
H36 H 0.4835 0.0000 0.6556 0.102 Uiso 0.25 2 i calc PR A -2
C37 C 0.3688(5) 0.0948(5) 0.6517(5) 0.0580(14) Uani 1 2 i d . A .
C38 C 0.3650(5) 0.1449(5) 0.5559(4) 0.0535(12) Uani 1 2 i d . . .
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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N3 Pb1 N4 63.35(13) . . ?
N3 Pb1 N2 77.59(14) . . ?
N4 Pb1 N2 80.83(14) . . ?
N3 Pb1 N1 80.96(12) . . ?
N4 Pb1 N1 133.38(13) . . ?
N2 Pb1 N1 62.09(12) . . ?
N3 Pb1 O2 81.29(14) . . ?
N4 Pb1 O2 78.36(13) . . ?
N2 Pb1 O2 155.32(16) . . ?
N1 Pb1 O2 126.77(11) . . ?
N3 Pb1 O3 133.09(14) . . ?
N4 Pb1 O3 75.76(14) . . ?
N2 Pb1 O3 73.97(15) . . ?
N1 Pb1 O3 115.69(12) . . ?
O2 Pb1 O3 113.04(13) . . ?
C8 N1 C19 118.0(5) . . ?
C8 N1 Pb1 122.3(4) . . ?
C19 N1 Pb1 119.5(3) . . ?
C17 N2 C18 118.0(5) . . ?
C17 N2 Pb1 121.9(4) . . ?
C18 N2 Pb1 119.6(3) . . ?
C29 N3 C30 118.9(4) . . ?
C29 N3 Pb1 120.9(3) . . ?
C30 N3 Pb1 120.0(3) . . ?
C20 N4 C31 118.4(5) . . ?
C20 N4 Pb1 122.1(4) . . ?
C31 N4 Pb1 119.2(3) . . ?
C32 Br2' C33 43.0(5) . . ?
H1WA O1W H1WB 104.4 . . ?
C7 O2 Pb1 96.6(3) . . ?
H2WA O2W H2WB 99.2 . . ?
C38 O3 Pb1 97.3(3) . . ?
H3WA O3W H3WB 112.5 . . ?
C2 C1 C6 115.3(6) . . ?
C2 C1 H1 122.3 . . ?
C6 C1 H1 122.3 . . ?
C1 C2 C3 126.4(7) . . ?
C1 C2 H2 116.8 . . ?
C3 C2 H2 116.8 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 Br1 117.0(4) . . ?
C6 C5 Br1 120.9(4) . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C7 125.1(5) . . ?
C1 C6 C7 117.3(5) . . ?
O2 C7 O1 124.8(5) . . ?
O2 C7 C6 116.7(5) . . ?
O1 C7 C6 118.2(5) . . ?
N1 C8 C9 123.5(5) . . ?
N1 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C19 117.7(5) . . ?
C10 C11 C12 122.6(5) . . ?
C19 C11 C12 119.6(5) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C18 118.6(5) . . ?
C15 C14 C13 121.2(5) . . ?
C18 C14 C13 120.2(5) . . ?
C16 C15 C14 117.7(5) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N2 C17 C16 123.6(6) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N2 C18 C14 122.0(5) . . ?
N2 C18 C19 118.8(4) . . ?
C14 C18 C19 119.2(5) . . ?
N1 C19 C11 122.2(4) . . ?
N1 C19 C18 119.0(4) . . ?
C11 C19 C18 118.9(5) . . ?
N4 C20 C21 122.9(6) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C31 117.0(5) . . ?
C22 C23 C24 122.9(5) . . ?
C31 C23 C24 120.1(5) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C30 118.1(5) . . ?
C27 C26 C25 121.7(5) . . ?
C30 C26 C25 120.2(5) . . ?
C28 C27 C26 118.8(5) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N3 C29 C28 122.3(5) . . ?
N3 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N3 C30 C26 122.2(5) . . ?
N3 C30 C31 118.4(4) . . ?
C26 C30 C31 119.4(4) . . ?
N4 C31 C23 122.7(5) . . ?
N4 C31 C30 118.8(4) . . ?
C23 C31 C30 118.6(5) . . ?
C37 C32 C33 134.9(12) . . ?
C37 C32 Br2' 133.3(8) . . ?
C33 C32 Br2' 90.4(9) . . ?
C37 C32 H32 112.5 . . ?
C33 C32 H32 112.5 . . ?
Br2' C32 H32 25.6 . . ?
C32 C33 C34 110.4(12) . . ?
C32 C33 Br2' 46.6(7) . . ?
C34 C33 Br2' 154.3(10) . . ?
C32 C33 H33 124.8 . . ?
C34 C33 H33 124.8 . . ?
Br2' C33 H33 79.2 . . ?
C35 C34 C33 126.9(10) . . ?
C35 C34 H34 116.6 . . ?
C33 C34 H34 116.6 . . ?
C34 C35 C36 113.9(9) . . ?
C34 C35 H35 123.0 . . ?
C36 C35 H35 123.0 . . ?
C37 C36 C35 122.0(8) . . ?
C37 C36 Br2 121.2(5) . . ?
C35 C36 Br2 116.6(7) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
Br2 C36 H36 5.6 . . ?
C32 C37 C36 111.6(7) . . ?
C32 C37 C38 123.3(7) . . ?
C36 C37 C38 125.1(6) . . ?
O3 C38 O4 124.8(5) . . ?
O3 C38 C37 117.2(5) . . ?
O4 C38 C37 117.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 N3 2.593(4) . ?
Pb1 N4 2.606(4) . ?
Pb1 N2 2.660(4) . ?
Pb1 N1 2.679(4) . ?
Pb1 O2 2.711(4) . ?
Pb1 O3 2.756(4) . ?
N1 C8 1.335(6) . ?
N1 C19 1.343(6) . ?
N2 C17 1.308(7) . ?
N2 C18 1.359(7) . ?
N3 C29 1.334(6) . ?
N3 C30 1.344(6) . ?
N4 C20 1.331(7) . ?
N4 C31 1.344(7) . ?
Br1 C5 1.897(6) . ?
Br2 C36 1.834(9) . ?
Br2' C32 1.419(11) . ?
Br2' C33 1.952(16) . ?
O1 C7 1.248(6) . ?
O1W H1WA 0.8274 . ?
O1W H1WB 0.8274 . ?
O2 C7 1.240(6) . ?
O2W H2WA 0.8610 . ?
O2W H2WB 0.8468 . ?
O3 C38 1.245(7) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4 C38 1.249(7) . ?
C1 C2 1.325(9) . ?
C1 C6 1.521(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(8) . ?
C6 C7 1.533(7) . ?
C8 C9 1.375(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(7) . ?
C10 H10 0.9300 . ?
C11 C19 1.413(7) . ?
C11 C12 1.448(8) . ?
C12 C13 1.340(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.423(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(8) . ?
C14 C18 1.412(7) . ?
C15 C16 1.372(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.449(7) . ?
C20 C21 1.412(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(8) . ?
C22 H22 0.9300 . ?
C23 C31 1.417(7) . ?
C23 C24 1.419(8) . ?
C24 C25 1.352(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.432(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(8) . ?
C26 C30 1.414(7) . ?
C27 C28 1.380(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.444(7) . ?
C32 C37 1.291(11) . ?
C32 C33 1.332(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.337(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.336(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.467(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.495(7) . ?
