#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008448.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_2008448
loop_
_publ_author_name
'Corden, J. P.'
'Errington, W.'
'Moore, P.'
'Wallbridge, M. G. H.'
_publ_section_title
;
 Dichloro(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-tetraazadibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-\k^4^<i>N</i>)zirconium(IV)
 tetrahydrofuran hemisolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              706
_journal_page_last               707
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zr Cl2 (C26 H30 N4)], 0.5C4 H8 O'
_chemical_formula_moiety         'C26 H30 Cl2 N4 Zr, 0.5C4 H8 O'
_chemical_formula_sum            'C28 H34 Cl2 N4 O0.5 Zr'
_chemical_formula_weight         596.71
_chemical_name_systematic
;
 5,9,14,18-N-(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-
tetraazadibenzo-[a,h]-tetraazacyclotetradecene)-
dichlorozirconium(IV) tetrahydrofuran solvate(1/0.5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.61(5)
_cell_angle_beta                 88.37(4)
_cell_angle_gamma                70.53(4)
_cell_formula_units_Z            2
_cell_length_a                   8.958(5)
_cell_length_b                   13.258(7)
_cell_length_c                   14.769(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      1.86
_cell_volume                     1563.5(16)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'Delft Instruments FAST TV area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.2489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6191
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.709
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                1723
_reflns_number_total             4062
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    cf1287.cif
_[local]_cod_data_source_block   CF1287
_[local]_cod_chemical_formula_sum_orig 'C28 H34 Cl2 N4 O0.50 Zr'
_cod_original_cell_volume        1563.5(15)
_cod_database_code               2008448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr1 0.08607(10) 0.26699(6) 0.35263(6) 0.0431(3) Uani d . 1 . . Zr
N1 -0.0412(8) 0.2964(5) 0.4737(4) 0.0425(18) Uani d . 1 . . N
N2 -0.1580(8) 0.3464(5) 0.2915(4) 0.0411(17) Uani d . 1 . . N
N3 0.0426(7) 0.1548(5) 0.2851(4) 0.0394(17) Uani d . 1 . . N
N4 0.1663(7) 0.1076(5) 0.4670(4) 0.0383(17) Uani d . 1 . . N
Cl1 0.1100(3) 0.45752(15) 0.31739(15) 0.0591(7) Uani d . 1 . . Cl
Cl2 0.3564(2) 0.21420(16) 0.29232(15) 0.0620(7) Uani d . 1 . . Cl
C1 -0.2370(9) 0.3538(6) 0.5865(5) 0.059(3) Uani d . 1 . . C
H1A -0.1666 0.2896 0.6352 0.089 Uiso calc R 1 . . H
H1B -0.3440 0.3540 0.5931 0.089 Uiso calc R 1 . . H
H1C -0.2304 0.4220 0.5930 0.089 Uiso calc R 1 . . H
C2 -0.1901(10) 0.3472(6) 0.4898(6) 0.042(2) Uani d . 1 . . C
C3 -0.3120(9) 0.3924(6) 0.4165(6) 0.045(2) Uani d . 1 . . C
H3A -0.4130 0.4270 0.4324 0.054 Uiso calc R 1 . . H
C4 -0.3011(10) 0.3919(6) 0.3236(6) 0.046(2) Uani d . 1 . . C
C5 -0.4529(9) 0.4352(6) 0.2569(5) 0.065(3) Uani d . 1 . . C
H5A -0.4425 0.3874 0.2182 0.097 Uiso calc R 1 . . H
H5B -0.4693 0.5112 0.2162 0.097 Uiso calc R 1 . . H
H5C -0.5420 0.4341 0.2944 0.097 Uiso calc R 1 . . H
C6 -0.1305(9) 0.3401(7) 0.1982(6) 0.046(2) Uani d D 1 . . C
C7 -0.1921(9) 0.4314(6) 0.1118(6) 0.053(3) Uani d D 1 . . C
H7A -0.2628 0.5001 0.1140 0.064 Uiso calc R 1 . . H
C8 -0.1476(10) 0.4187(8) 0.0243(7) 0.060(3) Uani d D 1 . . C
C9 -0.2138(11) 0.5165(7) -0.0683(5) 0.103(4) Uani d . 1 . . C
H9A -0.2998 0.5752 -0.0553 0.155 Uiso calc R 1 . . H
H9B -0.2519 0.4903 -0.1135 0.155 Uiso calc R 1 . . H
H9C -0.1315 0.5457 -0.0944 0.155 Uiso calc R 1 . . H
C10 -0.0324(11) 0.3143(8) 0.0221(6) 0.060(3) Uani d D 1 . . C
C11 0.0261(12) 0.3017(8) -0.0749(5) 0.099(4) Uani d . 1 . . C
H11A 0.1092 0.2300 -0.0636 0.148 Uiso calc R 1 . . H
H11B 0.0661 0.3614 -0.1069 0.148 Uiso calc R 1 . . H
H11C -0.0607 0.3060 -0.1142 0.148 Uiso calc R 1 . . H
C12 0.0327(9) 0.2267(6) 0.1068(5) 0.045(2) Uani d D 1 . . C
H12A 0.1140 0.1617 0.1055 0.054 Uiso calc R 1 . . H
C13 -0.0226(9) 0.2357(7) 0.1922(5) 0.041(2) Uani d D 1 . . C
C14 0.0694(9) 0.0444(7) 0.3096(6) 0.046(2) Uani d . 1 . . C
C15 0.0150(10) -0.0053(6) 0.2423(5) 0.065(3) Uani d . 1 . . C
H15A -0.0770 0.0505 0.2021 0.098 Uiso calc R 1 . . H
H15B -0.0112 -0.0701 0.2790 0.098 Uiso calc R 1 . . H
H15C 0.0988 -0.0276 0.2031 0.098 Uiso calc R 1 . . H
C16 0.1441(9) -0.0300(6) 0.4010(5) 0.042(2) Uani d . 1 . . C
H16A 0.1654 -0.1068 0.4121 0.051 Uiso calc R 1 . . H
C17 0.1885(9) -0.0007(6) 0.4753(6) 0.038(2) Uani d . 1 . . C
C18 0.2627(9) -0.0957(5) 0.5668(5) 0.055(3) Uani d . 1 . . C
H18A 0.2369 -0.0685 0.6203 0.082 Uiso calc R 1 . . H
H18B 0.3760 -0.1231 0.5649 0.082 Uiso calc R 1 . . H
H18C 0.2223 -0.1560 0.5734 0.082 Uiso calc R 1 . . H
C19 0.2062(10) 0.1473(6) 0.5392(5) 0.038(2) Uani d D 1 . . C
C20 0.3469(9) 0.0992(6) 0.5992(5) 0.044(2) Uani d D 1 . . C
H20A 0.4213 0.0318 0.5968 0.052 Uiso calc R 1 . . H
C21 0.3780(9) 0.1497(6) 0.6620(5) 0.039(2) Uani d D 1 . . C
C22 0.5264(9) 0.0960(7) 0.7272(5) 0.060(3) Uani d . 1 . . C
H22A 0.5806 0.0214 0.7243 0.090 Uiso calc R 1 . . H
H22B 0.5004 0.0914 0.7916 0.090 Uiso calc R 1 . . H
H22C 0.5940 0.1407 0.7077 0.090 Uiso calc R 1 . . H
C23 0.2694(11) 0.2533(7) 0.6626(5) 0.044(2) Uani d D 1 . . C
C24 0.3034(10) 0.3154(7) 0.7257(6) 0.070(3) Uani d . 1 . . C
H24A 0.2115 0.3803 0.7220 0.105 Uiso calc R 1 . . H
H24B 0.3919 0.3394 0.7041 0.105 Uiso calc R 1 . . H
H24C 0.3281 0.2658 0.7907 0.105 Uiso calc R 1 . . H
C25 0.1304(10) 0.3054(7) 0.6019(5) 0.045(2) Uani d D 1 . . C
H25A 0.0620 0.3764 0.6005 0.054 Uiso calc R 1 . . H
C26 0.0935(9) 0.2509(6) 0.5429(5) 0.038(2) Uani d D 1 . . C
O1S 0.282(6) 0.831(3) 0.036(3) 0.17(2) Uiso d PDU 0.25 A 1 O
C1S 0.280(4) 0.938(2) 0.020(2) 0.049(9) Uiso d PDU 0.25 A 1 C
H1SA 0.3397 0.9442 0.0704 0.059 Uiso calc PR 0.25 A 1 H
H1SB 0.1735 0.9925 0.0086 0.059 Uiso calc PR 0.25 A 1 H
C2S 0.362(4) 0.944(2) -0.0668(19) 0.062(12) Uiso d PDU 0.25 A 1 C
H2SA 0.2926 0.9511 -0.1196 0.074 Uiso calc PR 0.25 A 1 H
H2SB 0.4009 1.0066 -0.0845 0.074 Uiso calc PR 0.25 A 1 H
C3S 0.490(3) 0.839(2) -0.041(3) 0.069(12) Uiso d PDU 0.25 A 1 C
H3SA 0.5701 0.8355 0.0032 0.083 Uiso calc PR 0.25 A 1 H
H3SB 0.5387 0.8228 -0.0971 0.083 Uiso calc PR 0.25 A 1 H
C4S 0.403(6) 0.762(3) 0.004(3) 0.091(16) Uiso d PDU 0.25 A 1 C
H4SA 0.3650 0.7353 -0.0415 0.109 Uiso calc PR 0.25 A 1 H
H4SB 0.4678 0.6975 0.0566 0.109 Uiso calc PR 0.25 A 1 H
O2S 0.370(3) 0.761(2) 0.0717(19) 0.098(10) Uiso d PDU 0.25 B 2 O
C5S 0.482(4) 0.757(3) 0.014(2) 0.084(16) Uiso d PDU 0.25 B 2 C
H5S1 0.5256 0.6817 0.0076 0.101 Uiso calc PR 0.25 B 2 H
H5S2 0.5673 0.7750 0.0362 0.101 Uiso calc PR 0.25 B 2 H
C6S 0.404(4) 0.841(3) -0.0774(17) 0.059(11) Uiso d PDU 0.25 B 2 C
H6S1 0.4791 0.8657 -0.1192 0.070 Uiso calc PR 0.25 B 2 H
H6S2 0.3421 0.8131 -0.1104 0.070 Uiso calc PR 0.25 B 2 H
C7S 0.303(6) 0.930(2) -0.042(3) 0.13(2) Uiso d PDU 0.25 B 2 C
H7S1 0.3596 0.9762 -0.0318 0.150 Uiso calc PR 0.25 B 2 H
H7S2 0.2085 0.9772 -0.0857 0.150 Uiso calc PR 0.25 B 2 H
C8S 0.264(5) 0.862(3) 0.047(3) 0.091(19) Uiso d PDU 0.25 B 2 C
H8S1 0.2630 0.8965 0.0959 0.109 Uiso calc PR 0.25 B 2 H
H8S2 0.1593 0.8581 0.0385 0.109 Uiso calc PR 0.25 B 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zr1 0.0381(6) 0.0361(5) 0.0507(5) -0.0098(4) 0.0021(4) -0.0113(4)
N1 0.035(5) 0.027(4) 0.056(4) -0.003(3) 0.002(4) -0.009(3)
N2 0.046(5) 0.038(4) 0.039(4) -0.014(4) 0.001(4) -0.012(3)
N3 0.033(4) 0.031(4) 0.048(4) -0.006(3) 0.003(3) -0.009(3)
N4 0.034(4) 0.032(4) 0.047(4) -0.007(3) 0.003(3) -0.015(3)
Cl1 0.0642(17) 0.0404(13) 0.0770(15) -0.0201(12) 0.0189(13) -0.0238(11)
Cl2 0.0404(15) 0.0515(13) 0.0890(17) -0.0090(11) 0.0149(13) -0.0238(12)
C1 0.056(6) 0.063(6) 0.061(6) -0.017(5) 0.017(5) -0.028(5)
C2 0.036(6) 0.033(5) 0.053(6) -0.009(4) -0.001(5) -0.013(4)
C3 0.031(5) 0.045(5) 0.058(6) -0.009(4) 0.007(5) -0.021(5)
C4 0.036(6) 0.027(5) 0.062(6) 0.001(4) 0.001(5) -0.009(4)
C5 0.045(6) 0.069(6) 0.072(6) -0.023(5) -0.006(5) -0.007(5)
C6 0.040(6) 0.047(5) 0.049(6) -0.019(5) 0.000(4) -0.012(5)
C7 0.039(6) 0.052(6) 0.058(6) -0.006(5) -0.013(5) -0.011(5)
C8 0.049(6) 0.074(7) 0.050(6) -0.029(6) -0.013(5) 0.001(6)
C9 0.125(10) 0.097(8) 0.053(6) -0.039(7) -0.001(6) 0.024(6)
C10 0.066(7) 0.073(7) 0.056(6) -0.038(6) 0.008(5) -0.025(6)
C11 0.106(9) 0.145(10) 0.041(6) -0.039(7) 0.011(6) -0.028(6)
C12 0.054(6) 0.049(5) 0.034(5) -0.018(5) 0.006(5) -0.017(5)
C13 0.041(6) 0.048(5) 0.037(5) -0.018(5) -0.007(4) -0.013(5)
C14 0.033(6) 0.056(6) 0.047(5) -0.012(5) 0.005(4) -0.018(5)
C15 0.083(8) 0.059(6) 0.066(6) -0.031(5) -0.013(5) -0.028(5)
C16 0.037(5) 0.035(5) 0.053(5) -0.012(4) -0.006(4) -0.009(4)
C17 0.027(5) 0.032(5) 0.054(6) -0.012(4) 0.007(4) -0.010(4)
C18 0.064(6) 0.029(5) 0.061(6) -0.017(4) -0.006(5) 0.001(4)
C19 0.041(6) 0.033(5) 0.039(5) -0.015(4) 0.006(4) -0.010(4)
C20 0.040(6) 0.036(5) 0.044(5) -0.010(4) 0.014(5) -0.002(4)
C21 0.034(6) 0.037(5) 0.040(5) -0.007(4) 0.001(4) -0.009(4)
C22 0.041(6) 0.084(7) 0.062(6) -0.023(5) -0.009(5) -0.029(5)
C23 0.048(6) 0.054(6) 0.044(5) -0.031(5) 0.012(5) -0.020(5)
C24 0.066(7) 0.075(7) 0.077(6) -0.029(6) -0.005(5) -0.029(6)
C25 0.047(6) 0.045(5) 0.045(5) -0.017(5) 0.006(5) -0.016(4)
C26 0.029(5) 0.038(5) 0.042(5) -0.010(4) 0.012(4) -0.007(4)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N4 Zr1 N1 74.2(2) y
N4 Zr1 N2 122.3(2) y
N1 Zr1 N2 77.6(3) y
N4 Zr1 N3 78.5(2) y
N1 Zr1 N3 120.1(2) y
N2 Zr1 N3 74.0(2) y
N4 Zr1 Cl1 136.78(19) y
N1 Zr1 Cl1 87.18(16) y
N2 Zr1 Cl1 89.68(17) y
N3 Zr1 Cl1 142.76(16) y
N4 Zr1 Cl2 88.29(17) y
N1 Zr1 Cl2 144.20(19) y
N2 Zr1 Cl2 137.06(19) y
N3 Zr1 Cl2 85.19(16) y
Cl1 Zr1 Cl2 84.79(8) y
C2 N1 C26 124.8(7) ?
C2 N1 Zr1 137.2(6) ?
C26 N1 Zr1 97.7(4) ?
C4 N2 C6 126.7(7) ?
C4 N2 Zr1 135.6(6) ?
C6 N2 Zr1 97.7(5) ?
C14 N3 C13 124.8(7) ?
C14 N3 Zr1 136.0(5) ?
C13 N3 Zr1 99.1(4) ?
C17 N4 C19 126.5(6) ?
C17 N4 Zr1 135.3(5) ?
C19 N4 Zr1 98.0(4) ?
N1 C2 C3 120.4(8) ?
N1 C2 C1 122.8(7) ?
C3 C2 C1 116.8(7) ?
C4 C3 C2 128.0(8) ?
N2 C4 C3 121.0(8) ?
N2 C4 C5 119.2(8) ?
C3 C4 C5 119.6(7) ?
N2 C6 C7 125.1(8) ?
N2 C6 C13 116.5(7) ?
C7 C6 C13 118.3(8) ?
C8 C7 C6 120.5(8) ?
C7 C8 C10 119.2(8) ?
C7 C8 C9 120.5(9) ?
C10 C8 C9 120.2(9) ?
C12 C10 C8 120.3(8) ?
C12 C10 C11 119.9(9) ?
C8 C10 C11 119.7(8) ?
C13 C12 C10 120.1(8) ?
C12 C13 C6 121.1(7) ?
C12 C13 N3 125.4(7) ?
C6 C13 N3 112.2(7) ?
N3 C14 C16 120.9(8) ?
N3 C14 C15 121.1(7) ?
C16 C14 C15 118.0(7) ?
C17 C16 C14 126.9(7) ?
N4 C17 C16 121.9(7) ?
N4 C17 C18 121.2(7) ?
C16 C17 C18 116.9(7) ?
C20 C19 C26 118.8(8) ?
C20 C19 N4 126.4(7) ?
C26 C19 N4 114.7(7) ?
C21 C20 C19 121.4(8) ?
C20 C21 C23 119.3(8) ?
C20 C21 C22 120.9(8) ?
C23 C21 C22 119.8(8) ?
C25 C23 C21 120.9(8) ?
C25 C23 C24 117.9(8) ?
C21 C23 C24 121.1(8) ?
C23 C25 C26 119.9(8) ?
C25 C26 C19 119.4(8) ?
C25 C26 N1 126.1(7) ?
C19 C26 N1 113.9(8) ?
C1S O1S C4S 118(4) ?
O1S C1S C2S 95(3) ?
C3S C2S C1S 103.3(18) ?
C2S C3S C4S 99.6(18) ?
O1S C4S C3S 101(3) ?
C5S O2S C8S 111(3) ?
O2S C5S C6S 104(2) ?
C7S C6S C5S 99.4(19) ?
C8S C7S C6S 100.5(19) ?
O2S C8S C7S 108(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N4 2.154(5) y
Zr1 N1 2.163(6) y
Zr1 N2 2.164(6) y
Zr1 N3 2.168(6) y
Zr1 Cl1 2.495(2) y
Zr1 Cl2 2.508(3) y
N1 C2 1.331(9) ?
N1 C26 1.436(9) ?
N2 C4 1.364(9) ?
N2 C6 1.417(9) ?
N3 C14 1.330(9) ?
N3 C13 1.441(8) ?
N4 C17 1.347(8) ?
N4 C19 1.429(9) ?
C1 C2 1.497(9) ?
C2 C3 1.395(9) ?
C3 C4 1.374(9) ?
C4 C5 1.533(9) ?
C6 C7 1.421(9) ?
C6 C13 1.428(10) ?
C7 C8 1.385(10) ?
C8 C10 1.434(11) ?
C8 C9 1.522(9) ?
C10 C12 1.388(10) ?
C10 C11 1.551(10) ?
C12 C13 1.367(9) ?
C14 C16 1.420(9) ?
C14 C15 1.522(10) ?
C16 C17 1.382(9) ?
C17 C18 1.508(8) ?
C19 C20 1.397(10) ?
C19 C26 1.424(10) ?
C20 C21 1.385(10) ?
C21 C23 1.397(10) ?
C21 C22 1.486(9) ?
C23 C25 1.389(10) ?
C23 C24 1.518(10) ?
C25 C26 1.401(10) ?
O1S C1S 1.347(16) ?
O1S C4S 1.348(16) ?
C1S C2S 1.449(16) ?
C2S C3S 1.422(19) ?
C3S C4S 1.468(16) ?
O2S C5S 1.297(16) ?
O2S C8S 1.302(16) ?
C5S C6S 1.462(16) ?
C6S C7S 1.46(2) ?
C7S C8S 1.444(16) ?