#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030855.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_7030855
loop_
_publ_author_name
'Chen, Wen-Bin'
'Li, Zhi-Xin'
'Yu, Xin-Wei'
'Yang, Meng'
'Qiu, Yan-Xuan'
'Dong, Wen'
'Sun, Ya-Qiu'
_publ_section_title
;
 Syntheses, structures and properties of 5-azotetrazolyl salicylic acid
 and its dilanthanide complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9090
_journal_page_last               9097
_journal_paper_doi               10.1039/c4dt00278d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H46 Gd2 N24 O26'
_chemical_formula_weight         1497.43
_chemical_name_systematic
; 
 ? 
;
_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                109.4910(10)
_cell_angle_beta                 94.4350(10)
_cell_angle_gamma                104.6290(10)
_cell_formula_units_Z            1
_cell_length_a                   9.76740(10)
_cell_length_b                   11.8082(2)
_cell_length_c                   12.5681(2)
_cell_measurement_reflns_used    5842
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.75
_cell_volume                     1301.26(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0255
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19222
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0322
_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)+(0.0290P)²+2.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4607
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00278d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030851--7030857.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1301.27(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030855
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.53877(2) 0.79753(2) 0.865487(18) 0.04415(10) Uani 1 1 d U . 2
O1 O 0.6346(3) 0.6410(3) 0.7400(2) 0.0389(6) Uani 1 1 d . A 2
O2 O 0.7420(3) 0.7185(3) 0.9190(2) 0.0448(7) Uani 1 1 d . A 2
O3 O 0.9488(4) 0.6491(4) 0.9827(3) 0.0596(9) Uani 1 1 d . A 2
H1 H 0.8865 0.6851 0.9890 0.089 Uiso 1 1 calc R A 2
O4 O 0.4902(4) 0.9736(4) 0.8417(3) 0.0641(10) Uani 1 1 d . B 2
O5 O 0.3875(3) 1.1146(3) 0.9350(2) 0.0433(7) Uani 1 1 d . . 2
O6 O 0.2051(4) 1.1799(3) 0.8237(3) 0.0510(8) Uani 1 1 d . B 2
H2 H 0.2550 1.1831 0.8808 0.077 Uiso 1 1 calc R B 2
O10 O 0.4310(3) 0.6128(3) 0.9049(3) 0.0533(8) Uani 1 1 d . C 2
H16 H 0.4235 0.6219 0.9740 0.064 Uiso 1 1 d R C 2
H17 H 0.4540 0.5458 0.8746 0.064 Uiso 1 1 d R C 2
O7 O 0.3656(3) 0.6920(3) 0.6957(2) 0.0462(7) Uani 1 1 d . D 2
H5 H 0.3705 0.7240 0.6482 0.055 Uiso 1 1 d R D 2
H7 H 0.3488 0.6133 0.6612 0.055 Uiso 1 1 d R D 2
O11 O 0.3205(3) 0.8178(4) 0.9414(3) 0.0618(9) Uani 1 1 d . E 2
H18 H 0.2585 0.8217 0.8924 0.074 Uiso 1 1 d R E 2
H19 H 0.2883 0.7550 0.9607 0.074 Uiso 1 1 d R E 2
O9 O 0.7712(5) 0.9476(4) 0.8893(6) 0.141(2) Uani 1 1 d U F 2
H13 H 0.8320 0.9143 0.8568 0.169 Uiso 1 1 d R F 2
H15 H 0.7802 1.0164 0.8788 0.169 Uiso 1 1 d R F 2
N1 N 0.9151(3) 0.3671(3) 0.5254(3) 0.0391(8) Uani 1 1 d . A 2
N2 N 1.0076(4) 0.3112(3) 0.4978(3) 0.0392(8) Uani 1 1 d . A 2
N3 N 0.8821(3) 0.2386(3) 0.3000(3) 0.0402(8) Uani 1 1 d . A 2
H9 H 0.8133 0.2722 0.3107 0.048 Uiso 1 1 calc R A 2
N4 N 0.9074(4) 0.1682(3) 0.2007(3) 0.0427(8) Uani 1 1 d . A 2
N5 N 1.0223(4) 0.1349(3) 0.2201(3) 0.0433(8) Uani 1 1 d . A 2
N6 N 1.0739(4) 0.1829(3) 0.3325(3) 0.0415(8) Uani 1 1 d . A 2
N7 N 0.3146(4) 0.8738(3) 0.4193(3) 0.0446(8) Uani 1 1 d . B 2
N8 N 0.4004(4) 0.8119(3) 0.4248(3) 0.0433(8) Uani 1 1 d . B 2
N9 N 0.3554(5) 0.7273(4) 0.2143(3) 0.0582(11) Uani 1 1 d . B 2
N10 N 0.4067(6) 0.6442(4) 0.1388(3) 0.0664(13) Uani 1 1 d . B 2
N11 N 0.4937(5) 0.6067(4) 0.1947(4) 0.0620(12) Uani 1 1 d . B 2
N12 N 0.5022(4) 0.6641(4) 0.3075(3) 0.0534(10) Uani 1 1 d . B 2
C1 C 0.8346(4) 0.5739(3) 0.7857(3) 0.0317(8) Uani 1 1 d . A 2
C2 C 0.9400(5) 0.5796(4) 0.8709(3) 0.0411(9) Uani 1 1 d . A 2
C3 C 1.0394(5) 0.5136(5) 0.8424(4) 0.0517(11) Uani 1 1 d . A 2
H3 H 1.1089 0.5177 0.8995 0.062 Uiso 1 1 calc R A 2
C4 C 1.0354(5) 0.4424(4) 0.7304(4) 0.0481(11) Uani 1 1 d . A 2
H4 H 1.1022 0.3984 0.7115 0.058 Uiso 1 1 calc R A 2
C5 C 0.9307(4) 0.4361(4) 0.6443(3) 0.0361(8) Uani 1 1 d . A 2
C6 C 0.8318(4) 0.5014(3) 0.6727(3) 0.0336(8) Uani 1 1 d . A 2
H6 H 0.7623 0.4968 0.6152 0.040 Uiso 1 1 calc R A 2
C7 C 0.7308(4) 0.6470(4) 0.8153(3) 0.0337(8) Uani 1 1 d . A 2
C8 C 0.9852(4) 0.2460(4) 0.3787(3) 0.0337(8) Uani 1 1 d . A 2
C9 C 0.3356(4) 1.0360(3) 0.7333(3) 0.0323(8) Uani 1 1 d . B 2
C10 C 0.2383(4) 1.1054(4) 0.7295(4) 0.0376(9) Uani 1 1 d . B 2
C11 C 0.1725(5) 1.0971(4) 0.6241(4) 0.0458(10) Uani 1 1 d . B 2
H11 H 0.1091 1.1435 0.6211 0.055 Uiso 1 1 calc R B 2
C12 C 0.2004(4) 1.0208(4) 0.5241(4) 0.0440(10) Uani 1 1 d . B 2
H12 H 0.1558 1.0161 0.4540 0.053 Uiso 1 1 calc R B 2
C13 C 0.2940(4) 0.9509(4) 0.5263(3) 0.0380(9) Uani 1 1 d . B 2
C14 C 0.3610(4) 0.9593(4) 0.6312(3) 0.0358(8) Uani 1 1 d . B 2
H14 H 0.4242 0.9125 0.6330 0.043 Uiso 1 1 calc R B 2
C15 C 0.4096(4) 1.0405(4) 0.8433(3) 0.0369(9) Uani 1 1 d . B 2
C16 C 0.4172(5) 0.7368(4) 0.3160(4) 0.0443(10) Uani 1 1 d . B 2
O13 O 0.6721(7) 0.5689(7) 0.4195(6) 0.068(2) Uani 0.50 1 d PD G 1
H22 H 0.6430 0.6167 0.4006 0.082 Uiso 0.50 1 d PRD G 1
H25 H 0.7426 0.5572 0.3951 0.082 Uiso 0.50 1 d PRD G 1
O14 O 0.5483(8) 0.4887(8) 0.4636(6) 0.089(3) Uani 0.50 1 d PD . 2
H23 H 0.5050 0.4877 0.4096 0.107 Uiso 0.50 1 d PRD . 2
H24 H 0.5549 0.4221 0.4627 0.107 Uiso 0.50 1 d PRD . 2
O16 O 0.2032(8) 0.8354(5) 0.1341(6) 0.076(2) Uani 0.50 1 d PD H 1
H26 H 0.2542 0.8038 0.1598 0.091 Uiso 0.50 1 d PRD H 1
H27 H 0.1242 0.7861 0.1051 0.091 Uiso 0.50 1 d PRD H 1
O12 O 0.1340(8) 0.8477(5) 0.1841(6) 0.087(3) Uani 0.50 1 d PRU H 2
H20 H 0.2004 0.8174 0.1938 0.104 Uiso 0.50 1 d PR H 2
H21 H 0.0629 0.7936 0.1352 0.104 Uiso 0.50 1 d PR H 2
O8 O 0.6542(6) 0.8524(6) 0.6876(5) 0.0476(14) Uani 0.50 1 d PU I 1
H8 H 0.7301 0.8288 0.6730 0.057 Uiso 0.50 1 d PR I 1
H10 H 0.5891 0.8041 0.6261 0.057 Uiso 0.50 1 d PR I 1
O15 O 0.6361(10) 0.7460(11) 0.5564(8) 0.102(3) Uani 0.50 1 d P J 2
H28 H 0.6703 0.6917 0.5706 0.123 Uiso 0.50 1 d PR J 2
H29 H 0.5427 0.7327 0.5300 0.123 Uiso 0.50 1 d PR J 2
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'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O4 97.45(11) 2_677 .
O5 Gd1 O7 153.85(10) 2_677 .
O4 Gd1 O7 81.42(12) . .
O5 Gd1 O10 82.60(11) 2_677 .
O4 Gd1 O10 142.27(12) . .
O7 Gd1 O10 82.68(11) . .
O5 Gd1 O9 77.16(18) 2_677 .
O4 Gd1 O9 74.03(15) . .
O7 Gd1 O9 126.60(19) . .
O10 Gd1 O9 140.95(16) . .
O5 Gd1 O11 75.28(10) 2_677 .
O4 Gd1 O11 72.51(13) . .
O7 Gd1 O11 79.54(10) . .
O10 Gd1 O11 71.06(12) . .
O9 Gd1 O11 132.82(14) . .
O5 Gd1 O1 123.01(9) 2_677 .
O4 Gd1 O1 129.64(10) . .
O7 Gd1 O1 74.19(9) . .
O10 Gd1 O1 77.31(10) . .
O9 Gd1 O1 86.22(13) . .
O11 Gd1 O1 140.96(11) . .
O5 Gd1 O2 71.11(9) 2_677 .
O4 Gd1 O2 142.55(13) . .
O7 Gd1 O2 124.36(9) . .
O10 Gd1 O2 73.27(10) . .
O9 Gd1 O2 68.70(14) . .
O11 Gd1 O2 133.30(11) . .
O1 Gd1 O2 52.13(9) . .
O5 Gd1 C7 97.45(10) 2_677 .
O4 Gd1 C7 142.13(12) . .
O7 Gd1 C7 99.21(10) . .
O10 Gd1 C7 74.26(11) . .
O9 Gd1 C7 75.68(12) . .
O11 Gd1 C7 145.19(12) . .
O1 Gd1 C7 25.75(10) . .
O2 Gd1 C7 26.40(10) . .
C7 O1 Gd1 96.5(2) . .
C7 O2 Gd1 91.4(2) . .
C2 O3 H1 109.5 . .
C15 O4 Gd1 151.2(3) . .
C15 O5 Gd1 143.6(3) . 2_677
C10 O6 H2 109.5 . .
Gd1 O10 H16 117.7 . .
Gd1 O10 H17 120.2 . .
H16 O10 H17 108.4 . .
Gd1 O7 H5 116.6 . .
Gd1 O7 H7 119.4 . .
H5 O7 H7 107.9 . .
Gd1 O11 H18 111.4 . .
Gd1 O11 H19 107.5 . .
H18 O11 H19 111.4 . .
Gd1 O9 H13 113.6 . .
Gd1 O9 H15 122.6 . .
H13 O9 H15 108.1 . .
N2 N1 C5 115.2(3) . .
N1 N2 C8 111.6(3) . .
C8 N3 N4 105.3(3) . .
C8 N3 H9 127.3 . .
N4 N3 H9 127.3 . .
N5 N4 N3 109.0(3) . .
N4 N5 N6 109.4(3) . .
C8 N6 N5 104.6(3) . .
N8 N7 C13 115.1(4) . .
N7 N8 C16 112.7(4) . .
C16 N9 N10 104.1(4) . .
N11 N10 N9 109.4(4) . .
N10 N11 N12 109.5(4) . .
C16 N12 N11 104.7(4) . .
C6 C1 C2 118.7(3) . .
C6 C1 C7 120.6(3) . .
C2 C1 C7 120.7(3) . .
O3 C2 C3 118.1(4) . .
O3 C2 C1 121.5(4) . .
C3 C2 C1 120.4(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.9(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.8(4) . .
C6 C5 N1 114.4(4) . .
C4 C5 N1 125.7(4) . .
C5 C6 C1 120.9(4) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O1 C7 O2 119.9(3) . .
O1 C7 C1 121.2(3) . .
O2 C7 C1 118.9(3) . .
O1 C7 Gd1 57.77(18) . .
O2 C7 Gd1 62.2(2) . .
C1 C7 Gd1 176.6(3) . .
N3 C8 N6 111.6(3) . .
N3 C8 N2 127.7(3) . .
N6 C8 N2 120.7(4) . .
C14 C9 C10 119.0(4) . .
C14 C9 C15 118.8(3) . .
C10 C9 C15 122.2(3) . .
O6 C10 C11 117.5(4) . .
O6 C10 C9 123.0(4) . .
C11 C10 C9 119.5(4) . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.9(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 119.2(4) . .
C12 C13 N7 116.9(4) . .
C14 C13 N7 123.9(4) . .
C9 C14 C13 121.1(4) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
O4 C15 O5 123.2(4) . .
O4 C15 C9 119.6(3) . .
O5 C15 C9 117.2(3) . .
N12 C16 N9 112.4(4) . .
N12 C16 N8 120.0(4) . .
N9 C16 N8 127.7(4) . .
H22 O13 H25 114.2 . .
O14 O14 H23 98.5 2_666 .
O14 O14 H24 102.5 2_666 .
H23 O14 H24 116.0 . .
H26 O16 H27 111.1 . .
H26 O16 H20 51.7 . .
H27 O16 H20 90.9 . .
H26 O16 H21 116.2 . .
H27 O16 H21 29.0 . .
H20 O16 H21 75.7 . .
H26 O12 H27 64.2 . .
H26 O12 H20 22.7 . .
H27 O12 H20 79.6 . .
H26 O12 H21 106.0 . .
H27 O12 H21 46.6 . .
H20 O12 H21 112.0 . .
H8 O8 H10 103.6 . .
H10 O15 H28 117.1 . .
H10 O15 H29 70.9 . .
H28 O15 H29 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.343(3) 2_677
Gd1 O4 2.351(3) .
Gd1 O7 2.360(3) .
Gd1 O10 2.399(3) .
Gd1 O9 2.428(5) .
Gd1 O11 2.436(3) .
Gd1 O1 2.437(3) .
Gd1 O2 2.533(3) .
Gd1 C7 2.862(4) .
O1 C7 1.251(5) .
O2 C7 1.273(4) .
O3 C2 1.354(5) .
O3 H1 0.8200 .
O4 C15 1.245(5) .
O5 C15 1.265(5) .
O5 Gd1 2.343(3) 2_677
O6 C10 1.337(5) .
O6 H2 0.8200 .
O10 H16 0.8500 .
O10 H17 0.8500 .
O7 H5 0.8044 .
O7 H7 0.8500 .
O11 H18 0.8500 .
O11 H19 0.8500 .
O9 H13 0.8500 .
O9 H15 0.8499 .
N1 N2 1.252(4) .
N1 C5 1.418(5) .
N2 C8 1.405(5) .
N3 C8 1.321(5) .
N3 N4 1.330(5) .
N3 H9 0.8600 .
N4 N5 1.312(5) .
N5 N6 1.335(5) .
N6 C8 1.327(5) .
N7 N8 1.255(5) .
N7 C13 1.412(5) .
N8 C16 1.408(5) .
N9 C16 1.327(6) .
N9 N10 1.347(6) .
N10 N11 1.310(7) .
N11 N12 1.336(5) .
N12 C16 1.324(6) .
C1 C6 1.387(5) .
C1 C2 1.398(6) .
C1 C7 1.483(5) .
C2 C3 1.389(6) .
C3 C4 1.369(6) .
C3 H3 0.9300 .
C4 C5 1.399(6) .
C4 H4 0.9300 .
C5 C6 1.379(5) .
C6 H6 0.9300 .
C9 C14 1.384(5) .
C9 C10 1.410(5) .
C9 C15 1.489(5) .
C10 C11 1.389(6) .
C11 C12 1.374(6) .
C11 H11 0.9300 .
C12 C13 1.382(6) .
C12 H12 0.9300 .
C13 C14 1.387(6) .
C14 H14 0.9300 .
O13 H22 0.7850 .
O13 H25 0.8002 .
O14 O14 1.378(15) 2_666
O14 H23 0.7666 .
O14 H24 0.8011 .
O16 H26 0.8006 .
O16 H27 0.8093 .
O16 H20 0.8463 .
O16 H21 1.3370 .
O12 H26 1.4132 .
O12 H27 0.9971 .
O12 H20 0.8351 .
O12 H21 0.8464 .
O8 H8 0.8670 .
O8 H10 0.8792 .
O15 H10 1.1270 .
O15 H28 0.8536 .
O15 H29 0.9017 .
