#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/90/2219058.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_2219058
loop_
_publ_author_name
'Zhang, Bi-Song'
_publ_section_title
catena-Poly[μ-aqua-2:1'κ²O:O-aqua-2κO-(2-fluorobenzoato-1κ²O,O')(μ₂-2-fluorobenzoato-2':1κ²O:O')bis(μ₃-2-fluorobenzoato)-2':1:2κ⁴O:O,O':O';1:2:1'κ⁵F,O:O,O':O'-dilead(II)]
_journal_coeditor_code           HY2143
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1055
_journal_page_last               m1056
_journal_paper_doi               10.1107/S1600536808022678
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pb (C7 H4 F O2) (H2 O)]n'
_chemical_formula_moiety         'C14 H10 F2 O5 Pb'
_chemical_formula_sum            'C14 H10 F2 O5 Pb'
_chemical_formula_weight         503.42
_chemical_name_systematic
;catena-Poly[μ-aqua-2:1'κ²O:O-aqua-2\kO-(2-fluorobenzoato-
1κ²O,O')(μ₂-2-fluorobenzoato-
2':1κ²O:O')bis(μ₃-2-fluorobenzoato)-
2':1:2κ⁴O:O,O':O';1:2:1'κ⁵F,O:O,O':O'-dilead(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                111.56(3)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                97.31(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1016(14)
_cell_length_b                   14.794(3)
_cell_length_c                   15.096(3)
_cell_measurement_reflns_used    14100
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1446.2(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14182
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    11.708
_exptl_absorpt_correction_T_max  0.223
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0375
_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)+(0.0382P)²+11.3431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                5329
_reflns_number_total             6646
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2143.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H20 F4 O10 Pb2'
_cod_original_formula_weight         1006.84
_cod_original_formula_moiety         'C28 H20 F4 O10 Pb2'
_cod_original_formula_iupac          '[Pb2 (C7 H4 F O2)4 (H2 O)2]'
_cod_original_formula_units_Z            2
_cod_database_code               2219058
_cod_database_fobs_code          2219058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pb Pb1 0.50250(4) 0.06503(2) 0.265288(19) 0.02816(8) Uani d . 1
Pb Pb2 0.99101(4) 0.11234(2) 0.13887(2) 0.03456(9) Uani d . 1
F F1 0.8986(13) 0.3238(6) 0.1926(7) 0.106(3) Uani d . 1
F F2 0.9276(14) 0.3801(7) 0.5078(9) 0.145(4) Uani d . 1
F F3 -0.3272(8) -0.0400(6) 0.3676(5) 0.0707(19) Uani d . 1
F F4 1.0244(18) 0.2764(11) -0.0872(11) 0.180(6) Uani d . 1
O O1 0.3833(7) 0.1887(4) 0.2019(4) 0.0382(12) Uani d . 1
O O2 0.6657(7) 0.1535(4) 0.1739(4) 0.0343(12) Uani d . 1
O O3 0.3924(8) 0.2018(4) 0.4107(4) 0.0424(13) Uani d . 1
O O4 0.6947(8) 0.2189(4) 0.3891(4) 0.0417(13) Uani d . 1
O O5 0.8814(9) 0.1620(5) -0.0029(5) 0.0533(17) Uani d . 1
O O6 0.5976(8) 0.0707(4) -0.0775(4) 0.0377(12) Uani d . 1
O O7 0.7609(8) -0.0319(4) 0.0120(4) 0.0425(13) Uani d D 1
H H7A 0.6855 -0.0566 0.0382 0.064 Uiso calc RD 1
H H7B 0.8141 -0.0784 -0.0152 0.064 Uiso d RD 1
O O8 0.8336(8) 0.0170(5) 0.2355(4) 0.0442(14) Uani d . 1
O O9 0.1307(8) 0.0018(5) 0.2258(4) 0.0427(14) Uani d . 1
O O10 1.0501(8) 0.2362(5) 0.3173(4) 0.0490(15) Uani d . 1
H H10A 1.1424 0.2256 0.3465 0.073 Uiso calc RD 1
H H10B 0.9746 0.2651 0.3505 0.073 Uiso d RD 1
C C1 0.5762(13) 0.2909(6) 0.1437(6) 0.0391(18) Uani d . 1
C C2 0.7517(15) 0.3433(7) 0.1545(8) 0.053(2) Uani d . 1
C C3 0.790(2) 0.4252(8) 0.1307(11) 0.086(4) Uani d . 1
H H3 0.9146 0.4587 0.1389 0.103 Uiso calc R 1
C C4 0.635(3) 0.4537(10) 0.0945(11) 0.097(5) Uani d . 1
H H4 0.6530 0.5102 0.0807 0.117 Uiso calc R 1
C C5 0.455(2) 0.4012(10) 0.0783(10) 0.082(4) Uani d . 1
H H5 0.3580 0.4227 0.0496 0.098 Uiso calc R 1
C C6 0.396(3) 0.3144(9) 0.1011(7) 0.105(6) Uani d . 1
H H6 0.2716 0.2803 0.0912 0.126 Uiso calc R 1
C C7 0.5377(11) 0.2061(6) 0.1744(5) 0.0306(15) Uani d . 1
C C8 0.5995(12) 0.3522(6) 0.5128(6) 0.0380(17) Uani d . 1
C C9 0.4447(16) 0.3912(8) 0.5579(7) 0.056(2) Uani d . 1
H H9 0.3217 0.3540 0.5411 0.067 Uiso calc R 1
C C10 0.482(2) 0.4869(8) 0.6279(8) 0.074(4) Uani d . 1
H H10 0.3817 0.5141 0.6570 0.089 Uiso calc R 1
C C11 0.660(2) 0.5406(8) 0.6543(9) 0.077(4) Uani d . 1
H H11 0.6803 0.6037 0.7021 0.093 Uiso calc R 1
C C12 0.814(2) 0.5043(8) 0.6121(8) 0.075(4) Uani d . 1
H H12 0.9369 0.5418 0.6296 0.090 Uiso calc R 1
C C13 0.7761(15) 0.4092(8) 0.5425(8) 0.058(2) Uani d . 1
C C14 0.5595(11) 0.2510(6) 0.4324(5) 0.0328(16) Uani d . 1
C C15 -0.0168(12) -0.0643(6) 0.3273(6) 0.0349(16) Uani d . 1
C C16 0.1421(14) -0.1041(7) 0.3439(8) 0.054(2) Uani d . 1
H H16 0.2446 -0.0985 0.3111 0.064 Uiso calc R 1
C C17 0.1563(18) -0.1518(9) 0.4069(9) 0.073(3) Uani d . 1
H H17 0.2674 -0.1756 0.4181 0.087 Uiso calc R 1
C C18 0.0000(17) -0.1632(8) 0.4532(8) 0.065(3) Uani d . 1
H H18 0.0045 -0.1968 0.4945 0.078 Uiso calc R 1
C C19 -0.1581(15) -0.1259(8) 0.4385(7) 0.057(3) Uani d . 1
H H19 -0.2618 -0.1333 0.4701 0.068 Uiso calc R 1
C C20 -0.1660(12) -0.0773(7) 0.3773(6) 0.0426(19) Uani d . 1
C C21 -0.0202(10) -0.0121(5) 0.2587(5) 0.0292(15) Uani d . 1
C C22 0.7003(14) 0.2145(6) -0.1082(6) 0.046(2) Uani d . 1
C C23 0.849(2) 0.2749(9) -0.1202(9) 0.072(3) Uani d . 1
C C24 0.828(3) 0.3368(10) -0.1663(12) 0.108(6) Uani d . 1
H H24 0.9346 0.3763 -0.1729 0.129 Uiso calc R 1
C C25 0.650(3) 0.3397(10) -0.2026(11) 0.113(7) Uani d . 1
H H25 0.6327 0.3816 -0.2348 0.136 Uiso calc R 1
C C26 0.491(2) 0.2812(9) -0.1926(9) 0.088(4) Uani d . 1
H H26 0.3698 0.2864 -0.2180 0.105 Uiso calc R 1
C C27 0.501(3) 0.2134(9) -0.1455(8) 0.101(6) Uani d . 1
H H27 0.3952 0.1736 -0.1392 0.121 Uiso calc R 1
C C28 0.7316(12) 0.1442(6) -0.0584(6) 0.0389(18) Uani d . 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Pb1 O2 . . 74.52(19)
O4 Pb1 O1 . . 81.3(2)
O2 Pb1 O1 . . 51.13(16)
O4 Pb1 O8 . . 83.7(2)
O2 Pb1 O8 . . 68.63(17)
O1 Pb1 O8 . . 119.76(17)
O4 Pb1 O9 . . 130.77(18)
O2 Pb1 O9 . . 120.83(18)
O1 Pb1 O9 . . 77.90(17)
O8 Pb1 O9 . . 145.0(2)
O4 Pb1 O3 . . 50.68(17)
O2 Pb1 O3 . . 106.06(18)
O1 Pb1 O3 . . 72.71(19)
O8 Pb1 O3 . . 131.93(19)
O9 Pb1 O3 . . 80.51(19)
O6 Pb1 F3 2_655 1_655 104.7(2)
O1 Pb1 O6 . 2_655 85.90(18)
O2 Pb1 O6 . 2_655 77.99(18)
O9 Pb1 O6 . 2_655 69.51(17)
O8 Pb1 O6 . 2_655 81.25(18)
O3 Pb1 O6 . 2_655 146.29(17)
O4 Pb1 O6 . 2_655 151.93(18)
O4 Pb1 F3 . 1_655 87.7(2)
O1 Pb1 F3 . 1_655 168.8(2)
O3 Pb1 F3 . 1_655 99.11(19)
O9 Pb1 F3 . 1_655 108.72(18)
O2 Pb1 F3 . 1_655 127.0(2)
O8 Pb1 F3 . 1_655 59.89(19)
O2 Pb2 O7 . . 76.62(18)
O2 Pb2 O5 . . 78.46(19)
O7 Pb2 O5 . . 71.2(2)
O2 Pb2 O10 . . 75.17(18)
O7 Pb2 O10 . . 144.72(19)
O5 Pb2 O10 . . 122.4(2)
O2 Pb2 O8 . . 67.75(17)
O7 Pb2 O8 . . 75.8(2)
O5 Pb2 O8 . . 137.09(18)
O10 Pb2 O8 . . 74.2(2)
O2 Pb2 O9 . 1_655 115.50(16)
O7 Pb2 O9 . 1_655 93.94(19)
O5 Pb2 O9 . 1_655 157.3(2)
O10 Pb2 O9 . 1_655 79.6(2)
O8 Pb2 O9 . 1_655 48.39(16)
O2 Pb2 O1 . 1_655 141.13(16)
O5 Pb2 O1 . 1_655 108.21(19)
O7 Pb2 O1 . 1_655 142.21(17)
O8 Pb2 O1 . 1_655 114.69(18)
O9 Pb2 O1 . 1_655 150.98(13)
O10 Pb2 O1 . 1_655 69.09(17)
O7 Pb2 O1 2_755 1_655 66.45(15)
O2 Pb2 O7 . 2_755 146.84(16)
O5 Pb2 O7 . 2_755 73.48(19)
O7 Pb2 O7 . 2_755 77.86(17)
O8 Pb2 O7 . 2_755 125.04(17)
O9 Pb2 O7 . 2_755 138.80(13)
O10 Pb2 O7 . 2_755 135.54(17)
C7 O1 Pb1 . . 92.7(5)
C7 O2 Pb1 . . 94.9(4)
C7 O2 Pb2 . . 150.1(5)
Pb1 O2 Pb2 . . 114.7(2)
C14 O3 Pb1 . . 89.7(4)
C14 O4 Pb1 . . 97.4(5)
C28 O5 Pb2 . . 135.0(5)
Pb2 O7 H7A . . 109.5
Pb2 O7 H7B . . 112.5
H7A O7 H7B . . 101.3
C21 O8 Pb1 . 1_655 171.78(14)
C21 O8 Pb2 . 1_655 169.90(14)
Pb1 O8 Pb2 . . 109.0(2)
C21 O9 Pb1 . . 146.2(5)
C21 O9 Pb2 1_455 . 161.84(13)
Pb1 O9 Pb2 1_455 . 152.03(16)
Pb2 O10 H10A . . 109.5
Pb2 O10 H10B . . 129.8
H10A O10 H10B . . 115.8
C2 C1 C7 . . 123.9(8)
C2 C1 C6 . . 122.7(10)
C7 C1 C6 . . 113.3(9)
F1 C2 C1 . . 121.4(9)
F1 C2 C3 . . 113.4(11)
C1 C2 C3 . . 125.1(11)
C4 C3 C2 . . 116.2(13)
C4 C3 H3 . . 121.9
C2 C3 H3 . . 121.9
C5 C4 C3 . . 121.3(11)
C5 C4 H4 . . 119.3
C3 C4 H4 . . 119.3
C4 C5 C6 . . 127.4(13)
C4 C5 H5 . . 116.3
C6 C5 H5 . . 116.3
C5 C6 C1 . . 107.1(14)
C5 C6 H6 . . 126.4
C1 C6 H6 . . 126.4
O1 C7 O2 . . 120.4(7)
O1 C7 C1 . . 120.1(7)
O2 C7 C1 . . 119.6(6)
C13 C8 C9 . . 117.9(9)
C13 C8 C14 . . 123.1(8)
C9 C8 C14 . . 119.0(8)
C10 C9 C8 . . 118.2(11)
C10 C9 H9 . . 120.9
C8 C9 H9 . . 120.9
C11 C10 C9 . . 121.4(11)
C11 C10 H10 . . 119.3
C9 C10 H10 . . 119.3
C10 C11 C12 . . 121.7(10)
C10 C11 H11 . . 119.2
C12 C11 H11 . . 119.2
C11 C12 C13 . . 116.6(11)
C11 C12 H12 . . 121.7
C13 C12 H12 . . 121.7
F2 C13 C8 . . 123.0(10)
F2 C13 C12 . . 112.9(11)
C8 C13 C12 . . 124.1(10)
O4 C14 O3 . . 122.0(7)
O4 C14 C8 . . 118.9(7)
O3 C14 C8 . . 119.1(7)
C16 C15 C20 . . 115.2(7)
C16 C15 C21 . . 120.1(7)
C20 C15 C21 . . 124.7(7)
C17 C16 C15 . . 123.2(9)
C17 C16 H16 . . 118.4
C15 C16 H16 . . 118.4
C16 C17 C18 . . 118.2(10)
C16 C17 H17 . . 120.9
C18 C17 H17 . . 120.9
C19 C18 C17 . . 120.3(9)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C18 C19 C20 . . 120.0(10)
C18 C19 H19 . . 120.0
C20 C19 H19 . . 120.0
F3 C20 C19 . . 116.8(8)
F3 C20 C15 . . 120.2(7)
C19 C20 C15 . . 123.0(8)
O8 C21 O9 1_455 . 120.6(7)
O8 C21 C15 1_455 . 121.9(6)
O9 C21 C15 . . 117.5(7)
C23 C22 C27 . . 121.0(11)
C23 C22 C28 . . 122.1(10)
C27 C22 C28 . . 116.9(9)
F4 C23 C24 . . 114.8(13)
F4 C23 C22 . . 121.2(11)
C24 C23 C22 . . 124.0(14)
C25 C24 C23 . . 118.3(14)
C25 C24 H24 . . 120.8
C23 C24 H24 . . 120.8
C24 C25 C26 . . 121.1(12)
C24 C25 H25 . . 119.4
C26 C25 H25 . . 119.4
C25 C26 C27 . . 123.8(15)
C25 C26 H26 . . 118.1
C27 C26 H26 . . 118.1
C26 C27 C22 . . 111.7(15)
C26 C27 H27 . . 124.1
C22 C27 H27 . . 124.1
O5 C28 O6 . . 125.0(8)
O5 C28 C22 . . 118.3(8)
O6 C28 C22 . . 116.7(7)
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
Pb1 O4 . 2.480(6) y
Pb1 O2 . 2.489(5) y
Pb1 O1 . 2.551(6) y
Pb1 O8 . 2.574(5) y
Pb1 O9 . 2.621(6) y
Pb1 O3 . 2.642(6) y
Pb1 O6 2_655 2.766(6) y
Pb1 F3 1_655 2.856(8) y
Pb2 O2 . 2.517(5) y
Pb2 O7 . 2.534(6) y
Pb2 O5 . 2.592(6) y
Pb2 O10 . 2.599(6) y
Pb2 O8 . 2.603(5) y
Pb2 O9 1_655 2.670(6) y
Pb2 O7 2_755 2.999(6) y
Pb2 O1 1_655 2.804(5) y
F1 C2 . 1.261(13) ?
F2 C13 . 1.294(13) ?
F3 C20 . 1.351(10) ?
F4 C23 . 1.290(17) ?
O1 C7 . 1.239(9) ?
O2 C7 . 1.269(9) ?
O3 C14 . 1.256(9) ?
O4 C14 . 1.256(9) ?
O5 C28 . 1.227(10) ?
O6 C28 . 1.276(10) ?
O7 H7A . 0.8200 ?
O7 H7B . 0.8200 ?
O8 C21 1_655 1.243(9) ?
O9 C21 . 1.247(9) ?
O9 Pb2 1_455 2.670(6) ?
O10 H10A . 0.8200 ?
O10 H10B . 0.8200 ?
C1 C2 . 1.344(13) ?
C1 C7 . 1.491(10) ?
C1 C6 . 1.515(17) ?
C2 C3 . 1.386(14) ?
C3 C4 . 1.37(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.36(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.469(18) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C8 C13 . 1.354(13) ?
C8 C9 . 1.420(12) ?
C8 C14 . 1.513(11) ?
C9 C10 . 1.394(14) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.344(18) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.385(18) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.386(14) ?
C12 H12 . 0.9300 ?
C15 C16 . 1.381(12) ?
C15 C20 . 1.389(11) ?
C15 C21 . 1.502(10) ?
C16 C17 . 1.381(13) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.390(16) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.347(15) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.366(12) ?
C19 H19 . 0.9300 ?
C21 O8 1_455 1.243(9) ?
C22 C23 . 1.366(14) ?
C22 C27 . 1.467(17) ?
C22 C28 . 1.517(11) ?
C23 C24 . 1.353(17) ?
C24 C25 . 1.35(2) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.39(2) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.433(16) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O6 2_655 0.82 2.15 2.881(8) 148 yes
O7 H7B O5 2_755 0.82 2.66 3.360(8) 144 yes
O10 H10A O3 1_655 0.82 2.07 2.892(8) 174 yes
O10 H10B O4 1_555 0.82 2.22 2.856(8) 135 yes
O10 H10B F2 1_555 0.82 2.44 3.161(13) 147 yes
C19 H19 O3 2_556 0.93 2.56 3.364(13) 145 yes
