#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102012.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_8102012
loop_
_publ_author_name
'Guo, H.-M.'
'Zhang, B.-S.'
'Wang, Y.-H.'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')bis(2-chlorobenzoato)
lead(II) hydrate (1:2.5), [Pb(C₇H₄O₂Cl)₂(C₁₂H₈N₂)₂] 
· 2.5H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              352
_journal_page_last               354
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Pb(C7H4O2Cl)2(C12H8N2)2] &#x00B7; 2.5H2O'
_chemical_formula_sum            'C38 H29 Cl2 N4 O6.5 Pb'
_chemical_formula_weight         923.74
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(2-chloro-benzoato)lead(II), 
;
_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                95.34(3)
_cell_angle_beta                 112.60(3)
_cell_angle_gamma                103.23(3)
_cell_formula_units_Z            2
_cell_length_a                   11.548(2)
_cell_length_b                   12.532(3)
_cell_length_c                   13.661(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1740.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD II'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    5.056
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar-like
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8603
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                6552
_reflns_number_total             8603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1827.cff
_cod_data_source_block           b
_cod_original_cell_volume        1740.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102012
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 0.727112(16) 0.743923(13) 0.646780(12) 0.04666(7) Uani 1 2 i d . . .
Cl1 Cl 0.4623(3) 1.0190(3) 0.3734(2) 0.1093(12) Uani 0.667(5) 2 i d P A -1
Cl1' Cl 0.7912(5) 0.8348(5) 0.3137(4) 0.097(2) Uani 0.333(5) 2 i d PD A -2
Cl2 Cl 0.41942(15) 0.71900(15) 0.89157(13) 0.0859(4) Uani 1 2 i d . . .
N1 N 0.7256(3) 0.5519(3) 0.5407(3) 0.0488(8) Uani 1 2 i d . . .
N2 N 0.8981(4) 0.7536(3) 0.5601(3) 0.0576(10) Uani 1 2 i d . . .
N3 N 0.9140(4) 0.9171(3) 0.7819(3) 0.0525(9) Uani 1 2 i d . . .
N4 N 0.9203(3) 0.7016(3) 0.7978(3) 0.0483(8) Uani 1 2 i d . . .
O1 O 0.5741(4) 0.7575(4) 0.4270(3) 0.0988(15) Uani 1 2 i d . . .
O2 O 0.7097(5) 0.9142(3) 0.5358(3) 0.0990(15) Uani 1 2 i d . . .
O3 O 0.6485(4) 0.7669(3) 0.8086(3) 0.0696(10) Uani 1 2 i d . . .
O4 O 0.6243(3) 0.5883(2) 0.7518(2) 0.0576(8) Uani 1 2 i d . . .
O5 O 1.2994(15) 0.8627(14) 0.3946(16) 0.204(7) Uani 0.50 2 i d PD . .
H5A H 1.2971 0.8011 0.3663 0.307 Uiso 0.50 2 i d PRD . .
H5B H 1.3763 0.8622 0.4037 0.307 Uiso 0.50 2 i d PRD . .
O6 O 0.6202(4) 0.3674(3) 0.7739(3) 0.0701(9) Uani 1 2 i d . . .
H6A H 0.6202 0.4314 0.7553 0.105 Uiso 1 2 i d R . .
H6B H 0.5598 0.3407 0.7308 0.105 Uiso 1 2 i d R . .
O7 O 1.1906(6) 0.7094(6) 0.2559(5) 0.152(2) Uani 1 2 i d . . .
H7A H 1.1154 0.6768 0.2120 0.228 Uiso 1 2 i d R . .
H7B H 1.2354 0.6705 0.2473 0.228 Uiso 1 2 i d R . .
C1 C 0.6458(4) 0.4539(4) 0.5336(4) 0.0548(11) Uani 1 2 i d . . .
H1 H 0.5946 0.4516 0.5722 0.066 Uiso 1 2 i calc R . .
C2 C 0.6343(5) 0.3546(4) 0.4717(4) 0.0604(12) Uani 1 2 i d . . .
H2 H 0.5804 0.2871 0.4720 0.072 Uiso 1 2 i calc R . .
C3 C 0.7040(5) 0.3584(4) 0.4106(4) 0.0618(13) Uani 1 2 i d . . .
H3 H 0.6951 0.2932 0.3663 0.074 Uiso 1 2 i calc R . .
C4 C 0.7898(5) 0.4604(4) 0.4139(3) 0.0531(11) Uani 1 2 i d . . .
C5 C 0.8695(5) 0.4692(4) 0.3552(4) 0.0608(12) Uani 1 2 i d . . .
H5 H 0.8630 0.4061 0.3096 0.073 Uiso 1 2 i calc R . .
C6 C 0.9533(5) 0.5671(5) 0.3651(4) 0.0640(13) Uani 1 2 i d . . .
H6 H 1.0051 0.5703 0.3269 0.077 Uiso 1 2 i calc R . .
C7 C 0.9659(4) 0.6672(4) 0.4329(4) 0.0558(11) Uani 1 2 i d . . .
C8 C 1.0529(5) 0.7700(5) 0.4448(5) 0.0739(15) Uani 1 2 i d . . .
H8 H 1.1052 0.7772 0.4069 0.089 Uiso 1 2 i calc R . .
C9 C 1.0598(6) 0.8603(5) 0.5136(5) 0.0884(19) Uani 1 2 i d . . .
H9 H 1.1181 0.9294 0.5235 0.106 Uiso 1 2 i calc R . .
C10 C 0.9804(6) 0.8490(5) 0.5682(5) 0.0759(16) Uani 1 2 i d . . .
H10 H 0.9856 0.9122 0.6131 0.091 Uiso 1 2 i calc R . .
C11 C 0.8882(4) 0.6620(4) 0.4922(4) 0.0510(10) Uani 1 2 i d . . .
C12 C 0.7973(4) 0.5561(4) 0.4821(3) 0.0463(10) Uani 1 2 i d . . .
C13 C 0.6335(5) 0.8584(4) 0.4449(4) 0.0594(12) Uani 1 2 i d . . .
C14 C 0.6243(5) 0.9134(4) 0.3507(4) 0.0557(11) Uani 1 2 i d . A .
C15 C 0.6816(6) 0.8964(6) 0.2874(6) 0.109(2) Uani 1 2 i d D . .
H15 H 0.7294 0.8454 0.3073 0.131 Uiso 0.667(5) 2 i calc PR A -1
C16 C 0.6882(12) 0.9333(10) 0.2031(8) 0.148(4) Uani 1 2 i d . A .
H16 H 0.7298 0.9069 0.1640 0.178 Uiso 1 2 i calc R . .
C17 C 0.6315(12) 1.0095(8) 0.1800(7) 0.133(4) Uani 1 2 i d . . .
H17 H 0.6390 1.0452 0.1250 0.160 Uiso 1 2 i calc R A .
C18 C 0.5597(8) 1.0424(6) 0.2317(7) 0.109(3) Uani 1 2 i d . A .
H18 H 0.5151 1.0952 0.2104 0.130 Uiso 1 2 i calc R . .
C19 C 0.5580(6) 0.9905(5) 0.3196(5) 0.0841(18) Uani 1 2 i d . . .
H19 H 0.5107 1.0095 0.3568 0.101 Uiso 0.333(5) 2 i calc PR A -2
C21 C 0.9084(5) 1.0208(4) 0.7756(4) 0.0637(13) Uani 1 2 i d . . .
H21 H 0.8394 1.0322 0.7180 0.076 Uiso 1 2 i calc R . .
C22 C 1.0033(6) 1.1144(4) 0.8531(5) 0.0722(15) Uani 1 2 i d . . .
H22 H 0.9966 1.1862 0.8469 0.087 Uiso 1 2 i calc R . .
C23 C 1.1043(6) 1.0983(4) 0.9365(5) 0.0707(14) Uani 1 2 i d . . .
H23 H 1.1669 1.1594 0.9885 0.085 Uiso 1 2 i calc R . .
C24 C 1.1154(5) 0.9901(4) 0.9452(4) 0.0586(12) Uani 1 2 i d . . .
C25 C 1.2202(5) 0.9677(5) 1.0297(4) 0.0716(14) Uani 1 2 i d . . .
H25 H 1.2854 1.0273 1.0820 0.086 Uiso 1 2 i calc R . .
C26 C 1.2281(5) 0.8637(5) 1.0364(4) 0.0741(15) Uani 1 2 i d . . .
H26 H 1.3002 0.8523 1.0907 0.089 Uiso 1 2 i calc R . .
C27 C 1.1244(5) 0.7684(4) 0.9592(4) 0.0563(11) Uani 1 2 i d . . .
C28 C 1.1230(5) 0.6578(5) 0.9655(4) 0.0647(13) Uani 1 2 i d . . .
H28 H 1.1911 0.6422 1.0205 0.078 Uiso 1 2 i calc R . .
C29 C 1.0219(5) 0.5726(4) 0.8911(4) 0.0569(12) Uani 1 2 i d . . .
H29 H 1.0191 0.4985 0.8956 0.068 Uiso 1 2 i calc R . .
C30 C 0.9234(5) 0.5980(4) 0.8088(4) 0.0538(11) Uani 1 2 i d . . .
H30 H 0.8552 0.5391 0.7581 0.065 Uiso 1 2 i calc R . .
C31 C 1.0193(4) 0.7870(4) 0.8731(3) 0.0477(10) Uani 1 2 i d . . .
C32 C 1.0149(4) 0.9002(4) 0.8653(3) 0.0490(10) Uani 1 2 i d . . .
C33 C 0.6317(4) 0.6678(4) 0.8198(3) 0.0482(10) Uani 1 2 i d . . .
C34 C 0.6308(4) 0.6436(3) 0.9257(4) 0.0479(10) Uani 1 2 i d . . .
C35 C 0.7274(5) 0.5962(4) 0.9896(4) 0.0623(13) Uani 1 2 i d . . .
H35 H 0.7853 0.5772 0.9639 0.075 Uiso 1 2 i calc R . .
C36 C 0.7354(6) 0.5782(5) 1.0901(5) 0.0740(15) Uani 1 2 i d . . .
H36 H 0.8003 0.5486 1.1322 0.089 Uiso 1 2 i calc R . .
C37 C 0.6498(6) 0.6032(5) 1.1286(4) 0.0693(14) Uani 1 2 i d . . .
H37 H 0.6568 0.5907 1.1964 0.083 Uiso 1 2 i calc R . .
C38 C 0.5527(5) 0.6469(4) 1.0670(4) 0.0627(13) Uani 1 2 i d . . .
H38 H 0.4932 0.6630 1.0923 0.075 Uiso 1 2 i calc R . .
C39 C 0.5456(4) 0.6663(4) 0.9670(4) 0.0520(11) 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'
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'
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
N4 Pb1 N3 63.63(12) . . ?
N4 Pb1 N2 77.87(12) . . ?
N3 Pb1 N2 80.90(12) . . ?
N4 Pb1 N1 80.73(11) . . ?
N3 Pb1 N1 133.41(11) . . ?
N2 Pb1 N1 62.19(11) . . ?
N4 Pb1 O3 81.80(11) . . ?
N3 Pb1 O3 78.82(11) . . ?
N2 Pb1 O3 156.06(13) . . ?
N1 Pb1 O3 126.61(10) . . ?
N4 Pb1 O2 133.20(14) . . ?
N3 Pb1 O2 75.54(13) . . ?
N2 Pb1 O2 73.88(14) . . ?
N1 Pb1 O2 115.98(11) . . ?
O3 Pb1 O2 112.70(12) . . ?
C15 Cl1' C16 35.6(4) . . ?
C1 N1 C12 118.3(4) . . ?
C1 N1 Pb1 122.3(3) . . ?
C12 N1 Pb1 119.0(3) . . ?
C10 N2 C11 118.2(4) . . ?
C10 N2 Pb1 121.2(3) . . ?
C11 N2 Pb1 119.8(3) . . ?
C21 N3 C32 119.0(4) . . ?
C21 N3 Pb1 121.8(3) . . ?
C32 N3 Pb1 119.1(3) . . ?
C30 N4 C31 117.6(4) . . ?
C30 N4 Pb1 122.4(3) . . ?
C31 N4 Pb1 119.9(3) . . ?
C13 O2 Pb1 98.6(3) . . ?
C33 O3 Pb1 96.5(3) . . ?
H5A O5 H5B 70.6 . . ?
H6A O6 H6B 92.2 . . ?
H7A O7 H7B 105.5 . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C12 116.6(4) . . ?
C3 C4 C5 123.3(4) . . ?
C12 C4 C5 120.1(4) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C11 118.0(5) . . ?
C8 C7 C6 123.0(5) . . ?
C11 C7 C6 119.0(4) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 121.8(4) . . ?
N2 C11 C12 118.8(4) . . ?
C7 C11 C12 119.3(4) . . ?
N1 C12 C4 122.5(4) . . ?
N1 C12 C11 118.7(4) . . ?
C4 C12 C11 118.8(4) . . ?
O2 C13 O1 123.8(5) . . ?
O2 C13 C14 117.2(5) . . ?
O1 C13 C14 118.7(5) . . ?
C15 C14 C19 109.9(5) . . ?
C15 C14 C13 124.6(5) . . ?
C19 C14 C13 125.5(5) . . ?
C16 C15 C14 135.5(8) . . ?
C16 C15 Cl1' 99.7(8) . . ?
C14 C15 Cl1' 123.9(5) . . ?
C16 C15 H15 112.2 . . ?
C14 C15 H15 112.2 . . ?
Cl1' C15 H15 16.3 . . ?
C17 C16 C15 112.9(10) . . ?
C17 C16 Cl1' 154.1(9) . . ?
C15 C16 Cl1' 44.7(5) . . ?
C17 C16 H16 123.5 . . ?
C15 C16 H16 123.5 . . ?
Cl1' C16 H16 80.2 . . ?
C16 C17 C18 123.9(9) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 115.9(7) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C14 C19 C18 121.6(7) . . ?
C14 C19 Cl1 121.8(5) . . ?
C18 C19 Cl1 116.4(6) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
Cl1 C19 H19 5.7 . . ?
N3 C21 C22 122.3(5) . . ?
N3 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C32 117.0(5) . . ?
C23 C24 C25 123.2(5) . . ?
C32 C24 C25 119.7(5) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C31 117.5(5) . . ?
C28 C27 C26 123.2(5) . . ?
C31 C27 C26 119.3(5) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N4 C30 C29 123.9(4) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N4 C31 C27 122.2(4) . . ?
N4 C31 C32 118.5(4) . . ?
C27 C31 C32 119.4(4) . . ?
N3 C32 C24 122.1(4) . . ?
N3 C32 C31 118.8(4) . . ?
C24 C32 C31 119.1(4) . . ?
O3 C33 O4 124.3(4) . . ?
O3 C33 C34 117.4(4) . . ?
O4 C33 C34 118.1(4) . . ?
C39 C34 C35 117.0(4) . . ?
C39 C34 C33 125.3(4) . . ?
C35 C34 C33 117.7(4) . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C34 C39 C38 123.0(4) . . ?
C34 C39 Cl2 120.1(3) . . ?
C38 C39 Cl2 116.9(4) . . ?
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 N4 2.593(4) . ?
Pb1 N3 2.612(4) . ?
Pb1 N2 2.651(4) . ?
Pb1 N1 2.684(4) . ?
Pb1 O3 2.708(3) . ?
Pb1 O2 2.730(4) . ?
Cl1 C19 1.627(7) . ?
Cl1' C15 1.573(2) . ?
Cl1' C16 2.204(14) . ?
Cl2 C39 1.742(5) . ?
N1 C1 1.325(6) . ?
N1 C12 1.352(5) . ?
N2 C10 1.312(6) . ?
N2 C11 1.361(6) . ?
N3 C21 1.325(6) . ?
N3 C32 1.355(6) . ?
N4 C30 1.328(5) . ?
N4 C31 1.357(5) . ?
O1 C13 1.243(6) . ?
O2 C13 1.234(6) . ?
O3 C33 1.245(5) . ?
O4 C33 1.262(5) . ?
O5 H5A 0.8199 . ?
O5 H5B 0.8499 . ?
O6 H6A 0.8637 . ?
O6 H6B 0.6964 . ?
O7 H7A 0.8199 . ?
O7 H7B 0.8196 . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.413(6) . ?
C4 C5 1.429(7) . ?
C5 C6 1.336(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(7) . ?
C7 C11 1.417(6) . ?
C8 C9 1.368(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.450(6) . ?
C13 C14 1.495(6) . ?
C14 C15 1.305(7) . ?
C14 C19 1.365(7) . ?
C15 C16 1.302(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.274(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.409(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(7) . ?
C23 H23 0.9300 . ?
C24 C32 1.416(6) . ?
C24 C25 1.421(7) . ?
C25 C26 1.335(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.454(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(7) . ?
C27 C31 1.413(6) . ?
C28 C29 1.360(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.444(6) . ?
C33 C34 1.509(6) . ?
C34 C39 1.375(6) . ?
C34 C35 1.418(7) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9300 . ?
