#------------------------------------------------------------------------------
#$Date: 2022-05-12 10:36:48 +0300 (Thu, 12 May 2022) $
#$Revision: 275358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105228.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_8105228
loop_
_publ_author_name
'Dai, Ben-Cai'
'Liu, Chang-Chun'
'Zhou, Yang'
'Chen, Jin'
'Fu, Yang'
'Zhao, Pei-Zheng'
_publ_section_title
;
 Crystal structure of
 bis[(μ2-4⋯O,O′:O′)-(4-hydroxybenzoato-κ2
 O,O′)-(1,10-phenanthroline-κ2
 N,N′)]-di-lead(II)μ-4-hydroxybenzoato-κ3
 O,O′:O′;κ3
 O,O′:O′-bis-[(4-hydroxybenzoato-κ2
 O,O′)bis(1,10-phenanthroline-κ2 N,N′)di-lead(II)]
 monohydrate, C52H36N4O12Pb2 ⋅ H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              589
_journal_page_last               591
_journal_paper_doi               10.1515/ncrs-2019-0835
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 N2 O6 Pb, H2 O'
_chemical_formula_sum            'C26 H20 N2 O7 Pb'
_chemical_formula_weight         679.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 93.1490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.77670(10)
_cell_length_b                   7.99250(10)
_cell_length_c                   21.2490(2)
_cell_measurement_reflns_used    10012
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.3390
_cell_measurement_theta_min      4.1710
_cell_volume                     2336.20(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    1.00    --  -35.62 -39.00-175.00   88
  2  ω    -54.00  33.00   1.00    1.00    --  -35.62  39.00 -21.00   87
  3  ω    -33.00  54.00   1.00    1.00    --   35.62 -39.00-175.00   87
  4  ω     17.00 105.00   1.00    1.00    --   35.62  39.00 -21.00   88
  5  ω     89.00 176.00   1.00    1.00    --  107.12  39.00 -21.00   87
  6  ω     38.00 126.00   1.00    1.00    --  107.12 -39.00-175.00   88
  7  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00-180.00   84
  8  ω     17.00 105.00   1.00    1.00    --   35.62  38.00  60.00   88
  9  ω     57.00 108.00   1.00    1.00    --   35.62 178.00-150.00   51
 10  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -60.00   74
 11  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00   0.00   72
 12  ω     40.00 125.00   1.00    1.00    --  107.12 -61.00 120.00   85
 13  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-150.00   85
 14  ω     40.00 134.00   1.00    1.00    --  107.12 -77.00-120.00   94
 15  ω    100.00 171.00   1.00    1.00    --  107.12 111.00 -60.00   71
 16  ω     40.00  66.00   1.00    1.00    --  107.12 -77.00 -30.00   26
 17  ω    104.00 130.00   1.00    1.00    --  107.12 -77.00 -30.00   26
 18  ω     40.00 115.00   1.00    1.00    --  107.12 -45.00   0.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1117346000
_diffrn_orient_matrix_UB_12      -0.0142772000
_diffrn_orient_matrix_UB_13      -0.0031505000
_diffrn_orient_matrix_UB_21      0.0030302000
_diffrn_orient_matrix_UB_22      -0.0951332000
_diffrn_orient_matrix_UB_23      -0.0629626000
_diffrn_orient_matrix_UB_31      0.0078358000
_diffrn_orient_matrix_UB_32      -0.1669230000
_diffrn_orient_matrix_UB_33      0.0360216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.421
_diffrn_reflns_theta_min         3.732
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+0.7854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4280
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0835_suppl.cif
_cod_data_source_block           mxf-20
_cod_database_code               8105228
_chemical_oxdiff_formula         'C1 H1 O1 Pb1 N1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_frames
;
011db6dba4491c76faf19e2d858ac4944800035fead
;
_diffrn_oxdiff_digest_hkl
;
01247dca86dc5c7fee92fa7b9367c029dc0172
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6A), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.48621(2) 0.02888(2) 0.59982(2) 0.01486(6) Uani 1 1 d . . . . .
O1 O 0.54684(16) 0.1199(3) 0.71761(10) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.48805(15) 0.2951(3) 0.64403(10) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.69817(16) 0.8023(3) 0.83811(11) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.7396 0.7692 0.8644 0.036 Uiso 1 1 calc GR . . . .
O4 O 0.66988(15) 0.1705(3) 0.58260(10) 0.0233(5) Uani 1 1 d . . . . .
O5 O 0.54817(15) 0.1857(3) 0.51039(9) 0.0202(5) Uani 1 1 d . . . . .
O6 O 0.86619(19) 0.5518(4) 0.35781(12) 0.0304(6) Uani 1 1 d . . . . .
H6 H 0.9228 0.5197 0.3611 0.046 Uiso 1 1 calc GR . . . .
N1 N 0.33194(18) 0.1403(4) 0.54478(12) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.3284(2) -0.0268(3) 0.65712(14) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.3328(2) 0.2258(4) 0.49147(15) 0.0228(7) Uani 1 1 d . . . . .
H1 H 0.3926 0.2557 0.4765 0.027 Uiso 1 1 calc R . . . .
C2 C 0.2483(3) 0.2736(5) 0.45643(16) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.2521 0.3335 0.4191 0.033 Uiso 1 1 calc R . . . .
C3 C 0.1606(2) 0.2311(5) 0.47796(17) 0.0307(8) Uani 1 1 d . . . . .
H3A H 0.1037 0.2600 0.4549 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1558(2) 0.1431(5) 0.53518(16) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.0659(2) 0.0966(5) 0.56160(19) 0.0344(9) Uani 1 1 d . . . . .
H5 H 0.0076 0.1283 0.5409 0.041 Uiso 1 1 calc R . . . .
C6 C 0.0636(3) 0.0089(5) 0.6151(2) 0.0352(10) Uani 1 1 d . . . . .
H6A H 0.0041 -0.0208 0.6305 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1528(3) -0.0400(5) 0.64927(19) 0.0275(8) Uani 1 1 d . . . . .
C8 C 0.1556(3) -0.1351(5) 0.70479(17) 0.0339(9) Uani 1 1 d . . . . .
H8 H 0.0980 -0.1723 0.7210 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2425(3) -0.1729(5) 0.73504(16) 0.0301(8) Uani 1 1 d . . . . .
H9 H 0.2450 -0.2363 0.7718 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3282(2) -0.1144(5) 0.70980(15) 0.0247(7) Uani 1 1 d . . . . .
H10 H 0.3873 -0.1383 0.7311 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2424(2) 0.0091(4) 0.62605(17) 0.0207(7) Uani 1 1 d . . . . .
C12 C 0.2443(2) 0.0998(4) 0.56734(14) 0.0192(7) Uani 1 1 d . . . . .
C13 C 0.5828(2) 0.4093(4) 0.73081(14) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.6524(2) 0.3789(4) 0.77954(15) 0.0209(7) Uani 1 1 d . . . . .
H14 H 0.6718 0.2695 0.7883 0.025 Uiso 1 1 calc R . . . .
C15 C 0.6928(2) 0.5075(4) 0.81484(17) 0.0209(7) Uani 1 1 d . . . . .
H15 H 0.7396 0.4853 0.8469 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6637(2) 0.6698(4) 0.80253(14) 0.0199(7) Uani 1 1 d . . . . .
C17 C 0.5971(2) 0.7046(5) 0.75229(15) 0.0248(7) Uani 1 1 d . . . . .
H17 H 0.5797 0.8144 0.7426 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5573(2) 0.5716(5) 0.71683(16) 0.0239(7) Uani 1 1 d . . . . .
H18 H 0.5128 0.5934 0.6833 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5368(2) 0.2653(4) 0.69578(14) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.6977(2) 0.3088(4) 0.48567(14) 0.0167(6) Uani 1 1 d . . . . .
C21 C 0.7989(2) 0.3018(4) 0.49339(14) 0.0195(7) Uani 1 1 d . . . . .
H21 H 0.8278 0.2429 0.5272 0.023 Uiso 1 1 calc R . . . .
C22 C 0.8564(2) 0.3808(5) 0.45167(15) 0.0220(7) Uani 1 1 d . . . . .
H22 H 0.9237 0.3756 0.4573 0.026 Uiso 1 1 calc R . . . .
C23 C 0.8131(3) 0.4693(4) 0.40059(17) 0.0223(7) Uani 1 1 d . . . . .
C24 C 0.7128(3) 0.4799(4) 0.39316(16) 0.0217(7) Uani 1 1 d . . . . .
H24 H 0.6839 0.5410 0.3599 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6557(2) 0.3996(4) 0.43521(14) 0.0201(7) Uani 1 1 d . . . . .
H25 H 0.5883 0.4062 0.4298 0.024 Uiso 1 1 calc R . . . .
C26 C 0.6356(2) 0.2176(4) 0.52926(14) 0.0180(6) Uani 1 1 d . . . . .
O7 O 1.05036(18) 0.4552(3) 0.34915(12) 0.0293(6) Uani 1 1 d . . . . .
H7A H 1.1014 0.5058 0.3631 0.044 Uiso 1 1 d R . . . .
H7B H 1.0580 0.4215 0.3118 0.044 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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
O1 Pb01 C19 26.08(8) . .
O2 Pb01 O1 51.82(7) . .
O2 Pb01 O5 81.36(8) . .
O2 Pb01 N1 81.65(8) . .
O2 Pb01 N2 87.60(8) . .
O2 Pb01 C19 26.35(8) . .
O5 Pb01 O1 118.40(7) . .
O5 Pb01 N1 77.44(8) . .
O5 Pb01 N2 141.69(8) . .
O5 Pb01 C19 97.67(8) . .
N1 Pb01 O1 122.94(8) . .
N1 Pb01 N2 64.66(9) . .
N1 Pb01 C19 105.33(9) . .
N2 Pb01 O1 80.50(8) . .
N2 Pb01 C19 87.47(9) . .
C19 O1 Pb01 83.38(17) . .
C19 O2 Pb01 99.8(2) . .
C16 O3 H3 109.5 . .
C26 O5 Pb01 102.72(18) . .
C23 O6 H6 109.5 . .
C1 N1 Pb01 122.1(2) . .
C1 N1 C12 118.3(3) . .
C12 N1 Pb01 119.5(2) . .
C10 N2 Pb01 122.1(2) . .
C10 N2 C11 118.9(3) . .
C11 N2 Pb01 118.0(2) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(3) . .
C2 C1 H1 118.3 . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.8(3) . .
C3 C2 H2 120.6 . .
C2 C3 H3A 120.0 . .
C2 C3 C4 120.1(3) . .
C4 C3 H3A 120.0 . .
C3 C4 C5 123.3(3) . .
C12 C4 C3 117.4(3) . .
C12 C4 C5 119.3(3) . .
C4 C5 H5 119.0 . .
C6 C5 C4 122.0(3) . .
C6 C5 H5 119.0 . .
C5 C6 H6A 119.7 . .
C5 C6 C7 120.6(4) . .
C7 C6 H6A 119.7 . .
C8 C7 C6 123.5(4) . .
C8 C7 C11 117.5(3) . .
C11 C7 C6 119.1(4) . .
C7 C8 H8 120.0 . .
C9 C8 C7 120.0(3) . .
C9 C8 H8 120.0 . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.8(3) . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.8(3) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 122.0(3) . .
N2 C11 C12 118.1(3) . .
C7 C11 C12 119.9(3) . .
N1 C12 C4 122.1(3) . .
N1 C12 C11 118.8(3) . .
C4 C12 C11 119.1(3) . .
C14 C13 C19 119.5(3) . .
C18 C13 C14 118.9(3) . .
C18 C13 C19 121.6(3) . .
C13 C14 H14 119.4 . .
C15 C14 C13 121.2(3) . .
C15 C14 H14 119.4 . .
C14 C15 H15 120.1 . .
C14 C15 C16 119.7(3) . .
C16 C15 H15 120.1 . .
O3 C16 C15 122.3(3) . .
O3 C16 C17 117.4(3) . .
C15 C16 C17 120.3(3) . .
C16 C17 H17 120.6 . .
C16 C17 C18 118.9(3) . .
C18 C17 H17 120.6 . .
C13 C18 C17 120.9(3) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
O1 C19 Pb01 70.54(17) . .
O1 C19 O2 122.1(3) . .
O1 C19 C13 119.6(3) . .
O2 C19 Pb01 53.83(16) . .
O2 C19 C13 118.3(3) . .
C13 C19 Pb01 162.2(2) . .
C21 C20 C26 120.8(3) . .
C25 C20 C21 118.8(3) . .
C25 C20 C26 120.4(3) . .
C20 C21 H21 119.6 . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C21 C22 H22 120.1 . .
C21 C22 C23 119.8(3) . .
C23 C22 H22 120.1 . .
O6 C23 C22 122.6(3) . .
O6 C23 C24 117.5(3) . .
C24 C23 C22 119.9(3) . .
C23 C24 H24 120.1 . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C20 C25 H25 119.6 . .
C24 C25 C20 120.8(3) . .
C24 C25 H25 119.6 . .
O4 C26 O5 121.6(3) . .
O4 C26 C20 120.4(3) . .
O5 C26 C20 117.9(3) . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb01 O1 2.695(2) .
Pb01 O2 2.326(2) .
Pb01 O5 2.468(2) .
Pb01 N1 2.531(2) .
Pb01 N2 2.589(3) .
Pb01 C19 2.839(3) .
O1 C19 1.257(4) .
O2 C19 1.279(3) .
O3 H3 0.8200 .
O3 C16 1.371(4) .
O4 C26 1.261(4) .
O5 C26 1.275(3) .
O6 H6 0.8200 .
O6 C23 1.367(4) .
N1 C1 1.324(4) .
N1 C12 1.363(4) .
N2 C10 1.320(4) .
N2 C11 1.354(4) .
C1 H1 0.9300 .
C1 C2 1.400(4) .
C2 H2 0.9300 .
C2 C3 1.358(5) .
C3 H3A 0.9300 .
C3 C4 1.409(5) .
C4 C5 1.437(5) .
C4 C12 1.407(4) .
C5 H5 0.9300 .
C5 C6 1.337(6) .
C6 H6A 0.9300 .
C6 C7 1.447(6) .
C7 C8 1.402(5) .
C7 C11 1.410(5) .
C8 H8 0.9300 .
C8 C9 1.361(5) .
C9 H9 0.9300 .
C9 C10 1.404(5) .
C10 H10 0.9300 .
C11 C12 1.444(5) .
C13 C14 1.393(4) .
C13 C18 1.372(5) .
C13 C19 1.492(4) .
C14 H14 0.9300 .
C14 C15 1.373(5) .
C15 H15 0.9300 .
C15 C16 1.378(5) .
C16 C17 1.396(4) .
C17 H17 0.9300 .
C17 C18 1.398(5) .
C18 H18 0.9300 .
C20 C21 1.396(4) .
C20 C25 1.394(4) .
C20 C26 1.486(4) .
C21 H21 0.9300 .
C21 C22 1.374(4) .
C22 H22 0.9300 .
C22 C23 1.401(5) .
C23 C24 1.386(5) .
C24 H24 0.9300 .
C24 C25 1.380(5) .
C25 H25 0.9300 .
O7 H7A 0.8500 .
O7 H7B 0.8501 .
