#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:11:09 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516147.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_4516147
loop_
_publ_author_name
'Cai, Xiao-Ou'
'Sun, Meng'
'Shao, Yu-Jing'
'Liu, Fang'
'Liu, Qun-Li'
'Zhu, Yan-Yu'
'Sun, Zhen-Gang'
'Dong, Da-Peng'
'Li, Jing'
_publ_section_title
;
 Two Highly Stable Luminescent Lead Phosphonates Based on Mixed Ligands:
 Highly Selective and Sensitive Sensing for Thymine Molecule and
 VO₃⁻ Anion.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              16443
_journal_page_last               16452
_journal_paper_doi               10.1021/acsomega.8b02030
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C17 H28 N2 O16 P2 Pb3 S'
_chemical_formula_weight         1231.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                100.9720(10)
_cell_angle_beta                 90.8250(10)
_cell_angle_gamma                104.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4266(7)
_cell_length_b                   12.5779(9)
_cell_length_c                   13.2779(10)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.54
_cell_volume                     1494.30(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8510
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.108
_exptl_absorpt_correction_T_max  0.6105
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.805
_refine_diff_density_min         -4.298
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                5316
_reflns_number_total             6083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b02030_si_002.cif
_cod_data_source_block           szg250
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4516147
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_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.34509(3) -0.15290(3) 0.30961(2) 0.02259(11) Uani 1 1 d .
Pb2 Pb 0.29540(3) 0.12863(3) 0.48371(2) 0.02162(11) Uani 1 1 d .
Pb3 Pb -0.09421(3) 0.00510(3) 0.28591(2) 0.02006(10) Uani 1 1 d .
P1 P 0.6021(2) 0.0872(2) 0.39024(14) 0.0191(4) Uani 1 1 d .
P2 P -0.0238(2) 0.15191(18) 0.56418(15) 0.0167(4) Uani 1 1 d .
N1 N 0.7637(7) 0.1607(6) 0.2326(5) 0.0200(14) Uani 1 1 d .
N2 N -0.0924(8) 0.3313(6) 0.6930(5) 0.0256(15) Uani 1 1 d .
S1 S 0.3828(3) 0.2172(2) -0.11422(16) 0.0330(5) Uani 1 1 d .
O1 O 0.4465(6) 0.0424(6) 0.3357(4) 0.0234(13) Uani 1 1 d .
O2 O 0.5908(6) 0.1403(6) 0.5011(4) 0.0257(13) Uani 1 1 d .
O3 O 0.6831(6) -0.0072(5) 0.3734(4) 0.0225(12) Uani 1 1 d .
O4 O 0.8132(7) 0.1772(6) 0.0215(5) 0.0368(17) Uani 1 1 d .
O5 O 0.1843(7) -0.0932(6) 0.1847(5) 0.0358(16) Uani 1 1 d .
H5D H 0.1422 -0.0464 0.2182 0.054 Uiso 1 1 d R
H5E H 0.2376 -0.0630 0.1415 0.054 Uiso 1 1 d R
O6 O 0.4207(11) 0.3173(7) 0.6263(6) 0.070(3) Uani 1 1 d .
H6D H 0.4610 0.2993 0.6760 0.105 Uiso 1 1 d R
H6E H 0.4851 0.3610 0.5988 0.105 Uiso 1 1 d R
O7 O 0.1119(6) 0.1465(6) 0.6264(4) 0.0251(13) Uani 1 1 d .
O8 O -0.1634(6) 0.0775(5) 0.5967(4) 0.0229(13) Uani 1 1 d .
O9 O 0.0013(6) 0.1283(6) 0.4510(4) 0.0265(13) Uani 1 1 d .
O10 O -0.0804(11) 0.4945(8) 0.8776(6) 0.063(2) Uani 1 1 d .
O11 O 0.3205(9) 0.2762(7) 0.3696(5) 0.0463(19) Uani 1 1 d .
O12 O 0.1939(7) 0.1329(6) 0.2489(5) 0.0367(16) Uani 1 1 d .
O13 O 0.5079(9) 0.4353(7) 0.3251(5) 0.0462(19) Uani 1 1 d .
H13 H 0.4561 0.3980 0.3616 0.069 Uiso 1 1 calc R
O14 O 0.2353(8) 0.1439(8) -0.1253(5) 0.052(2) Uani 1 1 d .
O15 O 0.4935(9) 0.1556(8) -0.1351(5) 0.053(2) Uani 1 1 d .
O16 O 0.3984(12) 0.3057(8) -0.1704(5) 0.075(3) Uani 1 1 d .
C1 C 0.7081(9) 0.2001(8) 0.3321(6) 0.0240(18) Uani 1 1 d .
H1A H 0.6468 0.2495 0.3226 0.029 Uiso 1 1 d R
H1B H 0.7906 0.2434 0.3793 0.029 Uiso 1 1 d R
C2 C 0.8785(9) 0.2530(9) 0.2033(7) 0.030(2) Uani 1 1 d .
H2A H 0.9601 0.2771 0.2547 0.036 Uiso 1 1 d R
H2B H 0.8380 0.3164 0.2013 0.036 Uiso 1 1 d R
C3 C 0.9324(9) 0.2151(10) 0.1000(7) 0.036(2) Uani 1 1 d .
H3A H 1.0060 0.2766 0.0823 0.043 Uiso 1 1 d R
H3B H 0.9780 0.1546 0.1031 0.043 Uiso 1 1 d R
C4 C 0.7027(10) 0.0862(9) 0.0478(6) 0.032(2) Uani 1 1 d .
H4A H 0.7445 0.0236 0.0505 0.038 Uiso 1 1 d R
H4B H 0.6225 0.0614 -0.0048 0.038 Uiso 1 1 d R
C5 C 0.6448(9) 0.1234(8) 0.1509(6) 0.0270(19) Uani 1 1 d .
H5A H 0.5994 0.1840 0.1474 0.032 Uiso 1 1 d R
H5B H 0.5705 0.0614 0.1670 0.032 Uiso 1 1 d R
C6 C -0.0422(9) 0.2946(8) 0.5906(6) 0.0252(18) Uani 1 1 d .
H6A H 0.0522 0.3446 0.5840 0.030 Uiso 1 1 d R
H6B H -0.1106 0.3022 0.5388 0.030 Uiso 1 1 d R
C7 C 0.0229(11) 0.3523(10) 0.7749(7) 0.042(3) Uani 1 1 d .
H7A H 0.1087 0.4070 0.7606 0.050 Uiso 1 1 d R
H7B H 0.0509 0.2834 0.7766 0.050 Uiso 1 1 d R
C8 C -0.0303(17) 0.3959(12) 0.8789(8) 0.062(4) Uani 1 1 d .
H8A H -0.1094 0.3381 0.8965 0.075 Uiso 1 1 d R
H8B H 0.0495 0.4134 0.9312 0.075 Uiso 1 1 d R
C9 C -0.1963(14) 0.4691(11) 0.7994(10) 0.057(3) Uani 1 1 d .
H9A H -0.2322 0.5350 0.7998 0.069 Uiso 1 1 d R
H9B H -0.2766 0.4103 0.8141 0.069 Uiso 1 1 d R
C10 C -0.1464(12) 0.4323(9) 0.6967(8) 0.039(2) Uani 1 1 d .
H10A H -0.2267 0.4169 0.6451 0.047 Uiso 1 1 d R
H10B H -0.0680 0.4920 0.6811 0.047 Uiso 1 1 d R
C11 C 0.2849(10) 0.2267(8) 0.2760(7) 0.030(2) Uani 1 1 d .
C12 C 0.3662(9) 0.2820(8) 0.1965(6) 0.0258(18) Uani 1 1 d .
C13 C 0.4759(10) 0.3830(8) 0.2241(6) 0.0281(19) Uani 1 1 d .
C14 C 0.5547(10) 0.4303(8) 0.1495(7) 0.033(2) Uani 1 1 d .
H14 H 0.6285 0.4963 0.1684 0.040 Uiso 1 1 calc R
C15 C 0.5243(10) 0.3802(9) 0.0475(7) 0.033(2) Uani 1 1 d .
H15 H 0.5787 0.4117 -0.0022 0.040 Uiso 1 1 calc R
C16 C 0.4136(10) 0.2834(8) 0.0184(6) 0.0265(18) Uani 1 1 d .
C17 C 0.3359(9) 0.2338(8) 0.0914(6) 0.0249(18) Uani 1 1 d .
H17 H 0.2628 0.1677 0.0711 0.030 Uiso 1 1 calc 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Pb1 O8 76.90(19) . 2_556
O1 Pb1 O2 88.00(19) . 2_656
O8 Pb1 O2 73.61(18) 2_556 2_656
O1 Pb1 O5 77.4(2) . .
O8 Pb1 O5 70.85(19) 2_556 .
O2 Pb1 O5 143.8(2) 2_656 .
O11 Pb2 O8 118.2(2) . 2_556
O11 Pb2 O7 114.0(2) . .
O8 Pb2 O7 94.30(18) 2_556 .
O11 Pb2 O1 80.5(2) . .
O8 Pb2 O1 68.65(17) 2_556 .
O7 Pb2 O1 162.0(2) . .
O11 Pb2 O3 167.8(2) . 2_656
O8 Pb2 O3 73.28(17) 2_556 2_656
O7 Pb2 O3 66.84(18) . 2_656
O1 Pb2 O3 101.31(18) . 2_656
O11 Pb2 O6 80.5(2) . .
O8 Pb2 O6 160.9(2) 2_556 .
O7 Pb2 O6 72.7(2) . .
O1 Pb2 O6 122.1(2) . .
O3 Pb2 O6 88.5(2) 2_656 .
O11 Pb2 O2 95.5(2) . .
O8 Pb2 O2 106.84(19) 2_556 .
O7 Pb2 O2 129.65(16) . .
O1 Pb2 O2 54.89(16) . .
O3 Pb2 O2 76.23(16) 2_656 .
O6 Pb2 O2 73.3(3) . .
O7 Pb3 O3 74.89(19) 2_556 1_455
O7 Pb3 O9 86.3(2) 2_556 .
O3 Pb3 O9 79.89(19) 1_455 .
O7 Pb3 O14 87.6(2) 2_556 2
O3 Pb3 O14 91.0(2) 1_455 2
O9 Pb3 O14 170.1(2) . 2
O2 P1 O3 115.7(3) . .
O2 P1 O1 109.4(3) . .
O3 P1 O1 109.4(4) . .
O2 P1 C1 105.6(4) . .
O3 P1 C1 107.0(4) . .
O1 P1 C1 109.5(3) . .
O9 P2 O8 115.5(3) . .
O9 P2 O7 109.4(3) . .
O8 P2 O7 110.6(3) . .
O9 P2 C6 104.6(4) . .
O8 P2 C6 107.4(4) . .
O7 P2 C6 109.0(4) . .
C5 N1 C1 110.8(6) . .
C5 N1 C2 107.8(6) . .
C1 N1 C2 110.4(7) . .
C7 N2 C6 112.2(7) . .
C7 N2 C10 109.8(8) . .
C6 N2 C10 111.0(7) . .
O16 S1 O15 112.7(6) . .
O16 S1 O14 113.1(6) . .
O15 S1 O14 112.3(6) . .
O16 S1 C16 106.1(5) . .
O15 S1 C16 106.0(4) . .
O14 S1 C16 105.9(4) . .
P1 O1 Pb1 116.3(3) . .
P1 O1 Pb2 98.9(3) . .
Pb1 O1 Pb2 104.58(19) . .
P1 O2 Pb1 148.3(4) . 2_656
P1 O2 Pb2 96.1(3) . .
Pb1 O2 Pb2 106.38(18) 2_656 .
P1 O3 Pb3 123.1(3) . 1_655
P1 O3 Pb2 122.5(3) . 2_656
Pb3 O3 Pb2 105.1(2) 1_655 2_656
C3 O4 C4 109.8(6) . .
Pb1 O5 H5D 109.3 . .
Pb1 O5 H5E 109.5 . .
H5D O5 H5E 109.5 . .
Pb2 O6 H6D 109.3 . .
Pb2 O6 H6E 109.4 . .
H6D O6 H6E 109.5 . .
P2 O7 Pb3 118.9(3) . 2_556
P2 O7 Pb2 101.4(3) . .
Pb3 O7 Pb2 108.1(2) 2_556 .
P2 O8 Pb1 122.6(4) . 2_556
P2 O8 Pb2 128.6(3) . 2_556
Pb1 O8 Pb2 105.42(18) 2_556 2_556
P2 O9 Pb3 144.1(3) . .
C9 O10 C8 109.2(10) . .
C11 O11 Pb2 109.4(6) . .
C13 O13 H13 109.5 . .
S1 O14 Pb3 130.0(4) . 2
N1 C1 P1 113.8(6) . .
N1 C1 H1A 108.9 . .
P1 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
P1 C1 H1B 108.7 . .
H1A C1 H1B 107.7 . .
N1 C2 C3 111.0(8) . .
N1 C2 H2A 109.4 . .
C3 C2 H2A 109.5 . .
N1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.1 . .
O4 C3 C2 111.0(7) . .
O4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
O4 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O4 C4 C5 110.5(8) . .
O4 C4 H4A 109.6 . .
C5 C4 H4A 109.5 . .
O4 C4 H4B 109.6 . .
C5 C4 H4B 109.6 . .
H4A C4 H4B 108.0 . .
N1 C5 C4 110.9(7) . .
N1 C5 H5A 109.7 . .
C4 C5 H5A 109.5 . .
N1 C5 H5B 109.4 . .
C4 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
N2 C6 P2 114.9(6) . .
N2 C6 H6A 108.4 . .
P2 C6 H6A 108.5 . .
N2 C6 H6B 108.6 . .
P2 C6 H6B 108.7 . .
H6A C6 H6B 107.5 . .
N2 C7 C8 110.7(9) . .
N2 C7 H7A 109.5 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.7 . .
H7A C7 H7B 108.1 . .
O10 C8 C7 111.3(10) . .
O10 C8 H8A 109.6 . .
C7 C8 H8A 109.4 . .
O10 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 108.0 . .
O10 C9 C10 111.5(10) . .
O10 C9 H9A 109.3 . .
C10 C9 H9A 109.4 . .
O10 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
N2 C10 C9 110.9(9) . .
N2 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
N2 C10 H10B 109.1 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.1 . .
O12 C11 O11 124.0(8) . .
O12 C11 C12 119.5(8) . .
O11 C11 C12 116.4(8) . .
C17 C12 C13 118.0(7) . .
C17 C12 C11 120.7(8) . .
C13 C12 C11 121.3(8) . .
O13 C13 C14 118.9(8) . .
O13 C13 C12 120.7(7) . .
C14 C13 C12 120.4(8) . .
C15 C14 C13 120.2(8) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.4(8) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.3(8) . .
C17 C16 S1 120.3(7) . .
C15 C16 S1 119.1(6) . .
C16 C17 C12 120.6(8) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.360(6) .
Pb1 O8 2.408(6) 2_556
Pb1 O2 2.542(5) 2_656
Pb1 O5 2.565(6) .
Pb2 O11 2.581(7) .
Pb2 O8 2.592(6) 2_556
Pb2 O7 2.599(6) .
Pb2 O1 2.665(6) .
Pb2 O3 2.687(5) 2_656
Pb2 O6 2.729(8) .
Pb2 O2 2.756(6) .
Pb3 O7 2.390(6) 2_556
Pb3 O3 2.399(5) 1_455
Pb3 O9 2.445(6) .
Pb3 O14 2.644(7) 2
P1 O2 1.514(6) .
P1 O3 1.548(6) .
P1 O1 1.549(5) .
P1 C1 1.830(8) .
P2 O9 1.508(6) .
P2 O8 1.534(5) .
P2 O7 1.535(6) .
P2 C6 1.814(9) .
N1 C5 1.470(10) .
N1 C1 1.471(10) .
N1 C2 1.494(10) .
N2 C7 1.466(11) .
N2 C6 1.474(10) .
N2 C10 1.475(12) .
S1 O16 1.434(8) .
S1 O15 1.447(9) .
S1 O14 1.453(8) .
S1 C16 1.785(9) .
O2 Pb1 2.542(5) 2_656
O3 Pb3 2.399(5) 1_655
O3 Pb2 2.687(5) 2_656
O4 C3 1.445(10) .
O4 C4 1.445(11) .
O5 H5D 0.8501 .
O5 H5E 0.8499 .
O6 H6D 0.8499 .
O6 H6E 0.8500 .
O7 Pb3 2.390(6) 2_556
O8 Pb1 2.408(6) 2_556
O8 Pb2 2.592(6) 2_556
O10 C9 1.428(15) .
O10 C8 1.434(16) .
O11 C11 1.278(12) .
O12 C11 1.260(12) .
O13 C13 1.369(10) .
O13 H13 0.8200 .
O14 Pb3 2.644(7) 2
C1 H1A 0.9700 .
C1 H1B 0.9701 .
C2 C3 1.503(12) .
C2 H2A 0.9701 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.515(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.526(15) .
C7 H7A 0.9699 .
C7 H7B 0.9701 .
C8 H8A 0.9700 .
C8 H8B 0.9701 .
C9 C10 1.477(15) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9699 .
C10 H10B 0.9700 .
C11 C12 1.490(11) .
C12 C17 1.406(12) .
C12 C13 1.407(13) .
C13 C14 1.385(12) .
C14 C15 1.374(13) .
C14 H14 0.9300 .
C15 C16 1.378(13) .
C15 H15 0.9300 .
C16 C17 1.375(11) .
C17 H17 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5E O4 0.85 2.33 2.743(9) 110.4 2_655
O6 H6D O16 0.85 2.12 2.740(10) 129.0 1_556
C8 H8B O10 0.97 2.56 3.307(13) 133.6 2_567
