#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100935.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_1100935
loop_
_publ_author_name
'Joseph M. Collins'
'Ritika Uppal'
'Christopher D. Incarvito'
'Ann M. Valentine'
_publ_contact_author
;

     Prof. Ann M. Valentine

     Department of Chemistry

     Yale University

     225 Prospect St

     PO Box 208107

     New Haven, CT 06520-8107

     USA

;
_publ_contact_author_email       ann.valentine@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_phone       '+203 432 5162'
_publ_section_title
;

Titanium(IV) Citrate Speciation and Structure under Environmentally and

Biologically Relevant Conditions

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3431
_journal_page_last               3440
_journal_paper_doi               10.1021/ic048158y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H46 Na8 O38 Ti'
_chemical_formula_weight         1102.37
_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                99.27(3)
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                99.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.634(2)
_cell_length_b                   13.223(3)
_cell_length_c                   13.291(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1982.9(8)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16679
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          1.258
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                7889
_reflns_number_total             9836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048158ysi20041230_010156.cif
_cod_data_source_block           ru02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1982.9(7)
_cod_database_code               1100935
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
Ti1 Ti 0.64581(4) 0.19287(3) 0.66419(3) 0.01312(13) Uani 1 1 d . . .
O1 O 0.61682(15) 0.16471(13) 0.51165(13) 0.0167(4) Uani 1 1 d . . .
O2 O 0.69536(15) 0.32515(14) 0.63458(13) 0.0168(4) Uani 1 1 d . . .
O3 O 0.63402(17) 0.23328(15) 0.37234(14) 0.0226(4) Uani 1 1 d . . .
O4 O 0.9103(2) 0.50630(19) 0.6478(2) 0.0508(8) Uani 1 1 d . . .
O5 O 0.8564(2) 0.57073(16) 0.51652(17) 0.0321(5) Uani 1 1 d . . .
O6 O 0.46190(17) 0.41610(16) 0.64284(15) 0.0259(4) Uani 1 1 d . . .
O7 O 0.42277(16) 0.31810(14) 0.49177(14) 0.0208(4) Uani 1 1 d . . .
O8 O 0.46476(15) 0.17245(13) 0.65512(13) 0.0148(4) Uani 1 1 d . . .
O9 O 0.61669(15) 0.23188(14) 0.79811(13) 0.0161(4) Uani 1 1 d . . .
O10 O 0.31277(15) 0.21222(14) 0.73794(14) 0.0184(4) Uani 1 1 d . . .
O11 O 0.39159(16) 0.00328(14) 0.79334(14) 0.0201(4) Uani 1 1 d . . .
O12 O 0.55594(18) 0.01049(15) 0.88735(15) 0.0259(4) Uani 1 1 d . . .
O13 O 0.4790(2) 0.36268(17) 1.05472(15) 0.0309(5) Uani 1 1 d . . .
O14 O 0.6571(2) 0.40940(18) 1.00478(16) 0.0338(5) Uani 1 1 d . . .
O15 O 0.60765(15) 0.03122(13) 0.64114(14) 0.0172(4) Uani 1 1 d . . .
O16 O 0.79369(15) 0.15954(13) 0.68038(13) 0.0150(4) Uani 1 1 d . . .
O17 O 0.68628(17) -0.11198(14) 0.63425(15) 0.0220(4) Uani 1 1 d . . .
O18 O 0.9240(2) 0.1936(2) 0.9073(2) 0.0335(6) Uani 0.80 1 d P A 1
O18' O 0.9774(10) 0.0708(13) 0.9150(9) 0.052(4) Uani 0.20 1 d P B 2
O19 O 1.04682(17) 0.14690(18) 0.79047(17) 0.0298(5) Uani 1 1 d . . .
O20 O 0.90643(17) 0.13674(15) 0.46379(15) 0.0228(4) Uani 1 1 d . . .
O21 O 0.77351(16) -0.00872(15) 0.43987(15) 0.0211(4) Uani 1 1 d . . .
C1 C 0.6452(2) 0.2420(2) 0.46503(19) 0.0174(5) Uani 1 1 d . . .
C2 C 0.6933(2) 0.3461(2) 0.53483(19) 0.0173(5) Uani 1 1 d . . .
C3 C 0.8173(2) 0.3859(2) 0.5043(2) 0.0214(5) Uani 1 1 d . . .
H3A H 0.8687 0.3394 0.5203 0.026 Uiso 1 1 calc R . .
H3B H 0.8150 0.3848 0.4311 0.026 Uiso 1 1 calc R . .
C4 C 0.8667(2) 0.4962(2) 0.5593(2) 0.0235(6) Uani 1 1 d . . .
C5 C 0.6117(2) 0.42426(19) 0.5259(2) 0.0167(5) Uani 1 1 d . . .
H5A H 0.6432 0.4896 0.5704 0.020 Uiso 1 1 calc R . .
H5B H 0.6078 0.4375 0.4563 0.020 Uiso 1 1 calc R . .
C6 C 0.4890(2) 0.3836(2) 0.5549(2) 0.0186(5) Uani 1 1 d . . .
C7 C 0.4175(2) 0.20788(18) 0.73524(18) 0.0140(5) Uani 1 1 d . . .
C8 C 0.5036(2) 0.23979(19) 0.82960(18) 0.0151(5) Uani 1 1 d . . .
C9 C 0.4709(2) 0.1627(2) 0.90293(19) 0.0183(5) Uani 1 1 d . . .
H9A H 0.5248 0.1828 0.9632 0.022 Uiso 1 1 calc R . .
H9B H 0.3931 0.1677 0.9245 0.022 Uiso 1 1 calc R . .
C10 C 0.4731(2) 0.0499(2) 0.85718(19) 0.0182(5) Uani 1 1 d . . .
C11 C 0.4973(2) 0.3522(2) 0.87878(19) 0.0189(5) Uani 1 1 d . . .
H11A H 0.5398 0.4002 0.8393 0.023 Uiso 1 1 calc R . .
H11B H 0.4164 0.3613 0.8769 0.023 Uiso 1 1 calc R . .
C12 C 0.5477(3) 0.3780(2) 0.9872(2) 0.0219(6) Uani 1 1 d . . .
C13 C 0.6933(2) -0.0165(2) 0.64711(19) 0.0163(5) Uani 1 1 d . . .
C14 C 0.8126(2) 0.05617(19) 0.67509(19) 0.0157(5) Uani 1 1 d . . .
C15 C 0.8567(2) 0.0405(2) 0.7795(2) 0.0235(6) Uani 1 1 d . . .
H15A H 0.8900 -0.0224 0.7724 0.028 Uiso 1 1 calc R C 1
H15B H 0.7918 0.0321 0.8229 0.028 Uiso 1 1 calc R C 1
C16 C 0.9518(3) 0.1360(4) 0.8309(3) 0.0222(7) Uani 0.80 1 d P A 1
C16' C 0.9646(13) 0.0797(14) 0.8225(10) 0.020(3) Uani 0.20 1 d P B 2
C17 C 0.8975(2) 0.0333(2) 0.59300(19) 0.0163(5) Uani 1 1 d . . .
H17A H 0.9738 0.0760 0.6140 0.020 Uiso 1 1 calc R A .
H17B H 0.9058 -0.0392 0.5860 0.020 Uiso 1 1 calc R . .
C18 C 0.8556(2) 0.05501(19) 0.49130(19) 0.0162(5) Uani 1 1 d . A .
Na1 Na 0.59341(9) 0.02602(8) 0.37963(8) 0.0187(2) Uani 1 1 d . . .
Na2 Na 0.68444(11) 0.18367(9) 0.20307(8) 0.0257(3) Uani 1 1 d . . .
O201 O 0.8648(2) 0.13845(18) 0.26630(16) 0.0321(5) Uani 1 1 d D . .
H201 H 0.885(3) 0.142(3) 0.3369(7) 0.048 Uiso 1 1 d D . .
H202 H 0.924(2) 0.190(2) 0.247(3) 0.048 Uiso 1 1 d D . .
O202 O 0.7263(2) 0.12346(19) 0.02529(17) 0.0358(5) Uani 1 1 d D . .
H203 H 0.791(2) 0.162(3) -0.002(3) 0.054 Uiso 1 1 d D . .
H204 H 0.670(3) 0.109(3) -0.031(2) 0.054 Uiso 1 1 d D . .
O203 O 0.7424(2) 0.36145(17) 0.18465(17) 0.0332(5) Uani 1 1 d D . .
H205 H 0.709(3) 0.375(3) 0.1227(17) 0.050 Uiso 1 1 d D . .
H206 H 0.727(3) 0.417(2) 0.234(2) 0.050 Uiso 1 1 d D . .
O204 O 0.4820(2) 0.19418(16) 0.17002(15) 0.0279(5) Uani 1 1 d D . .
H207 H 0.449(3) 0.1225(8) 0.150(3) 0.042 Uiso 1 1 d D . .
H208 H 0.433(3) 0.235(2) 0.143(3) 0.042 Uiso 1 1 d D . .
Na3 Na 0.42911(11) 0.26374(9) 0.32372(8) 0.0271(3) Uani 1 1 d . . .
O301 O 0.4190(2) 0.41153(18) 0.24796(17) 0.0389(6) Uani 1 1 d D . .
H301 H 0.471(3) 0.467(2) 0.289(3) 0.058 Uiso 1 1 d D . .
H302 H 0.443(4) 0.387(3) 0.1822(14) 0.058 Uiso 1 1 d D . .
O302 O 0.1827(4) 0.2678(3) 0.3180(2) 0.0669(10) Uani 1 1 d D . .
H303 H 0.179(5) 0.320(3) 0.375(3) 0.100 Uiso 1 1 d D . .
H304 H 0.1029(15) 0.269(5) 0.301(5) 0.100 Uiso 1 1 d D . .
Na4 Na 0.29758(9) 0.18417(8) 0.54334(8) 0.0186(2) Uani 1 1 d . . .
O401 O 0.11750(17) 0.23970(15) 0.55092(16) 0.0232(4) Uani 1 1 d D . .
H401 H 0.0417(14) 0.204(2) 0.525(3) 0.035 Uiso 1 1 d D . .
H402 H 0.121(3) 0.3043(13) 0.527(3) 0.035 Uiso 1 1 d D . .
Na5 Na 0.14807(9) 0.30208(8) 0.74140(8) 0.0219(2) Uani 1 1 d . . .
O501 O 0.1839(2) 0.40121(19) 0.90673(18) 0.0366(5) Uani 1 1 d D . .
H501 H 0.241(3) 0.459(2) 0.940(3) 0.055 Uiso 1 1 d D . .
H502 H 0.214(3) 0.362(3) 0.952(3) 0.055 Uiso 1 1 d D . .
O502 O -0.03771(18) 0.34410(17) 0.72872(17) 0.0300(5) Uani 1 1 d D . .
H503 H -0.090(3) 0.2812(16) 0.701(3) 0.045 Uiso 1 1 d D . .
H504 H -0.061(3) 0.394(2) 0.692(3) 0.045 Uiso 1 1 d D . .
O503 O 0.24577(17) 0.45325(16) 0.67910(15) 0.0245(4) Uani 1 1 d D . .
H505 H 0.3273(7) 0.454(3) 0.676(3) 0.037 Uiso 1 1 d D . .
H506 H 0.202(3) 0.456(3) 0.6183(15) 0.037 Uiso 1 1 d D . .
Na6 Na 0.19551(10) 0.04728(9) 0.76925(10) 0.0292(3) Uani 1 1 d . . .
O601 O 0.1887(3) 0.0550(3) 0.9487(2) 0.0627(9) Uani 1 1 d D . .
H601 H 0.227(4) 0.001(3) 0.965(4) 0.094 Uiso 1 1 d D . .
H602 H 0.117(3) 0.050(4) 0.982(4) 0.094 Uiso 1 1 d D . .
Na7 Na 0.82373(15) 0.36216(15) 0.88873(14) 0.0288(4) Uani 0.65 1 d P D 1
Na7' Na 0.7881(4) 0.4489(4) 0.8500(4) 0.0518(11) Uani 0.35 1 d P E 2
O70A O 0.9652(3) 0.3858(3) 0.8987(2) 0.0277(7) Uani 0.65 1 d P F 1
O70B O 1.0138(5) 0.5151(5) 0.9428(5) 0.0307(13) Uani 0.35 1 d P . 2
O702 O 0.7739(4) 0.5225(5) 0.8013(4) 0.1088(15) Uani 1 1 d . . .
O703 O 0.945(3) 0.297(3) 1.011(3) 0.77(2) Uiso 1 1 d . . .
Na8 Na 0.8650(2) 0.7031(2) 0.8353(2) 0.0411(6) Uani 0.50 1 d P G 1
Na8' Na 0.8072(3) 0.6172(3) 0.7965(2) 0.0526(8) Uani 0.50 1 d P H 2
O801 O 1.0324(3) 0.6531(3) 0.7881(3) 0.0858(12) Uani 1 1 d . . .
O802 O 0.9720(5) 0.8570(4) 0.9273(4) 0.1235(18) Uani 1 1 d . . .
O803 O 0.7523(3) 0.7185(3) 0.9581(2) 0.0548(7) Uani 1 1 d D . .
H805 H 0.770(5) 0.7907(9) 0.954(4) 0.082 Uiso 1 1 d D . .
H806 H 0.6729(14) 0.702(4) 0.974(4) 0.082 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
O9 Ti1 O2 97.71(9) . . ?
O9 Ti1 O16 100.35(8) . . ?
O2 Ti1 O16 96.78(8) . . ?
O9 Ti1 O1 157.88(8) . . ?
O2 Ti1 O1 79.49(8) . . ?
O16 Ti1 O1 101.77(8) . . ?
O9 Ti1 O8 78.43(8) . . ?
O2 Ti1 O8 104.89(8) . . ?
O16 Ti1 O8 158.28(8) . . ?
O1 Ti1 O8 81.11(8) . . ?
O9 Ti1 O15 103.96(8) . . ?
O2 Ti1 O15 158.29(8) . . ?
O16 Ti1 O15 78.20(8) . . ?
O1 Ti1 O15 80.90(8) . . ?
O8 Ti1 O15 81.06(8) . . ?
C1 O1 Ti1 116.83(16) . . ?
C2 O2 Ti1 122.49(16) . . ?
C7 O8 Ti1 116.66(15) . . ?
C8 O9 Ti1 122.71(15) . . ?
C13 O15 Ti1 117.21(16) . . ?
C14 O16 Ti1 123.07(15) . . ?
C16 O18 O703 156.2(12) . . ?
C16 O19 C16' 35.0(7) . . ?
O3 C1 O1 122.4(2) . . ?
O3 C1 C2 122.7(2) . . ?
O1 C1 C2 114.9(2) . . ?
O2 C2 C1 106.3(2) . . ?
O2 C2 C5 108.8(2) . . ?
C1 C2 C5 110.3(2) . . ?
O2 C2 C3 111.4(2) . . ?
C1 C2 C3 108.0(2) . . ?
C5 C2 C3 111.8(2) . . ?
C4 C3 C2 112.2(2) . . ?
O5 C4 O4 123.3(3) . . ?
O5 C4 C3 119.2(3) . . ?
O4 C4 C3 117.4(3) . . ?
C6 C5 C2 111.5(2) . . ?
O7 C6 O6 123.5(3) . . ?
O7 C6 C5 118.6(2) . . ?
O6 C6 C5 117.8(2) . . ?
O10 C7 O8 123.9(2) . . ?
O10 C7 C8 123.1(2) . . ?
O8 C7 C8 112.9(2) . . ?
O9 C8 C7 108.16(19) . . ?
O9 C8 C9 108.4(2) . . ?
C7 C8 C9 108.3(2) . . ?
O9 C8 C11 111.2(2) . . ?
C7 C8 C11 108.7(2) . . ?
C9 C8 C11 111.9(2) . . ?
C10 C9 C8 114.0(2) . . ?
O11 C10 O12 125.0(2) . . ?
O11 C10 C9 117.7(2) . . ?
O12 C10 C9 117.3(2) . . ?
C12 C11 C8 112.1(2) . . ?
O13 C12 O14 123.9(3) . . ?
O13 C12 C11 117.0(3) . . ?
O14 C12 C11 119.0(3) . . ?
O17 C13 O15 125.5(2) . . ?
O17 C13 C14 120.4(2) . . ?
O15 C13 C14 114.0(2) . . ?
O16 C14 C15 109.6(2) . . ?
O16 C14 C17 109.5(2) . . ?
C15 C14 C17 112.3(2) . . ?
O16 C14 C13 107.35(19) . . ?
C15 C14 C13 107.7(2) . . ?
C17 C14 C13 110.2(2) . . ?
C16' C15 C14 124.5(7) . . ?
C16' C15 C16 29.5(7) . . ?
C14 C15 C16 110.9(2) . . ?
O19 C16 O18 126.9(4) . . ?
O19 C16 C15 116.0(3) . . ?
O18 C16 C15 117.0(3) . . ?
O18' C16' O19 115.5(12) . . ?
O18' C16' C15 114.0(12) . . ?
O19 C16' C15 128.2(11) . . ?
C18 C17 C14 111.6(2) . . ?
O20 C18 O21 124.4(2) . . ?
O20 C18 C17 116.9(2) . . ?
O21 C18 C17 118.7(2) . . ?
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
Ti1 O9 1.8330(18) . ?
Ti1 O2 1.8542(18) . ?
Ti1 O16 1.8613(18) . ?
Ti1 O1 2.0058(18) . ?
Ti1 O8 2.0730(18) . ?
Ti1 O15 2.0762(18) . ?
O1 C1 1.281(3) . ?
O2 C2 1.397(3) . ?
O3 C1 1.218(3) . ?
O4 C4 1.240(4) . ?
O5 C4 1.235(3) . ?
O6 C6 1.250(3) . ?
O7 C6 1.238(3) . ?
O8 C7 1.276(3) . ?
O9 C8 1.412(3) . ?
O10 C7 1.231(3) . ?
O11 C10 1.252(3) . ?
O12 C10 1.254(3) . ?
O13 C12 1.241(4) . ?
O14 C12 1.269(4) . ?
O15 C13 1.275(3) . ?
O16 C14 1.413(3) . ?
O17 C13 1.234(3) . ?
O18 C16 1.256(5) . ?
O18 O703 1.75(3) . ?
O18' C16' 1.260(18) . ?
O19 C16 1.244(4) . ?
O19 C16' 1.321(15) . ?
O20 C18 1.255(3) . ?
O21 C18 1.256(3) . ?
C1 C2 1.533(4) . ?
C2 C5 1.535(4) . ?
C2 C3 1.540(4) . ?
C3 C4 1.526(4) . ?
C5 C6 1.523(4) . ?
C7 C8 1.530(3) . ?
C8 C9 1.532(3) . ?
C8 C11 1.539(3) . ?
C9 C10 1.522(4) . ?
C11 C12 1.498(4) . ?
C13 C14 1.540(4) . ?
C14 C15 1.519(4) . ?
C14 C17 1.529(3) . ?
C15 C16' 1.339(14) . ?
C15 C16 1.570(5) . ?
C17 C18 1.507(3) . ?
O70B O70B 1.664(13) 2_767 ?
