#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320835.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_4320835
loop_
_publ_author_name
'Haiyang He'
'Arthur E. Martell'
'Ramunas J. Motekaitis'
'Joseph H. Reibenspies'
_publ_section_title
;
 Interactions between Divalent Metal Ions and an Octacoordinate
 Macrocyclic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1586
_journal_page_last               1592
_journal_paper_doi               10.1021/ic9911264
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H47 Br0.05 Cd Cl1.95 N6 O8 Zn'
_chemical_formula_weight         894.65
_chemical_name_systematic
;
    
 ?
    
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.234(5)
_cell_length_b                   15.976(9)
_cell_length_c                   29.829(11)
_cell_measurement_temperature    293(2)
_cell_volume                     7635(6)
_computing_cell_refinement       'XSCANS (SIEMENS, 1995)'
_computing_data_collection       'XSCANS (SIEMENS, 1995)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_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  0.1237
_diffrn_reflns_av_sigmaI/netI    0.3218
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        <1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.429
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3663
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2686
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                2519
_reflns_number_total             6456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9911264_2.cif
_cod_data_source_block           am98
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4320835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.13022(6) 0.38293(6) 0.35452(3) 0.0303(3) Uani 1 1 d . . .
Zn1 Zn 0.36910(9) 0.41232(10) 0.37803(5) 0.0326(4) Uani 1 1 d . . .
Cl1 Cl 0.1782(2) 0.2819(2) 0.42215(11) 0.0324(10) Uani 0.951(4) 1 d P A 1
Br1 Br 0.1257(14) 0.2040(15) 0.4029(7) 0.018(9) Uiso 0.049(4) 1 d P A 2
Cl2 Cl -0.0085(2) 0.3044(2) 0.33181(11) 0.0466(10) Uani 1 1 d . A .
O1W O 1.0000 0.1854(9) 0.2500 0.071(5) Uiso 1 2 d S . .
H1WA H 0.9506 0.1767 0.2549 0.106 Uiso 0.50 1 d PR . .
O2W O 0.5000 0.5216(11) 0.2500 0.104(6) Uiso 1 2 d S . .
H2WB H 0.5345 0.5469 0.2699 0.156 Uiso 0.50 1 d PR . .
O3W O 0.9904(7) 0.2483(7) 0.4326(3) 0.082(4) Uiso 1 1 d . . .
H3WA H 0.9455 0.2747 0.4340 0.124 Uiso 1 1 d R . .
H3WB H 0.9789 0.2006 0.4205 0.124 Uiso 1 1 d R . .
O4W O 0.4132(8) 0.0491(8) 0.4635(4) 0.101(4) Uiso 1 1 d . . .
H4WA H 0.3894 0.0228 0.4826 0.152 Uiso 1 1 d R . .
H4WB H 0.4242 0.0153 0.4432 0.152 Uiso 1 1 d R . .
O5W O 0.0422(10) 0.6132(10) 0.5158(5) 0.154(6) Uiso 1 1 d . . .
H5WA H -0.0073 0.6030 0.5202 0.231 Uiso 1 1 d R . .
H5WB H 0.0763 0.6026 0.5399 0.231 Uiso 1 1 d R . .
O6W O 0.2722(6) 0.1332(7) 0.4787(3) 0.068(3) Uiso 1 1 d . . .
H6WA H 0.2370 0.1194 0.4956 0.102 Uiso 1 1 d R . .
H6WB H 0.2847 0.0906 0.4641 0.102 Uiso 1 1 d R . .
O7W O 0.5889(10) 0.3773(11) 0.2503(5) 0.167(6) Uiso 1 1 d . . .
H7WA H 0.6095 0.3283 0.2528 0.250 Uiso 1 1 d R . .
H7WB H 0.5802 0.3915 0.2224 0.250 Uiso 1 1 d R . .
O1 O 0.3535(5) 0.3394(5) 0.3243(2) 0.032(2) Uani 1 1 d . A .
O2 O 0.2577(5) 0.4608(5) 0.3767(2) 0.033(2) Uani 1 1 d . A .
N1 N 0.3795(6) 0.3020(8) 0.4250(3) 0.044(3) Uani 1 1 d . A .
H1A H 0.3288 0.2857 0.4313 0.053 Uiso 1 1 calc R . .
N2 N 0.4727(7) 0.4446(7) 0.4241(4) 0.042(3) Uani 1 1 d . A .
N3 N 0.4189(7) 0.5158(7) 0.3437(3) 0.039(3) Uani 1 1 d . A .
H3B H 0.4421 0.4951 0.3202 0.047 Uiso 1 1 calc R . .
N4 N 0.0869(6) 0.4818(6) 0.4071(3) 0.028(3) Uani 1 1 d . A .
H4A H 0.0545 0.4529 0.4239 0.034 Uiso 1 1 calc R . .
N5 N 0.0850(6) 0.5044(6) 0.3140(3) 0.026(3) Uani 1 1 d . A .
N6 N 0.1840(6) 0.3771(7) 0.2849(3) 0.037(3) Uani 1 1 d . A .
H6A H 0.2355 0.4005 0.2925 0.045 Uiso 1 1 calc R . .
C1 C 0.3158(9) 0.2638(9) 0.3279(4) 0.037(2) Uani 1 1 d U . .
C2 C 0.3493(8) 0.2051(9) 0.3626(4) 0.037(2) Uani 1 1 d U A .
C3 C 0.3128(8) 0.1305(9) 0.3650(4) 0.039(2) Uani 1 1 d U . .
H3A H 0.3333 0.0950 0.3889 0.047 Uiso 1 1 calc R A .
C4 C 0.2465(8) 0.1037(9) 0.3339(4) 0.040(2) Uani 1 1 d U A .
C5 C 0.2124(8) 0.1626(8) 0.3010(4) 0.037(2) Uani 1 1 d U . .
H5A H 0.1657 0.1470 0.2804 0.044 Uiso 1 1 calc R A .
C6 C 0.2432(8) 0.2399(8) 0.2977(4) 0.036(2) Uani 1 1 d U A .
C7 C 0.2087(9) 0.0175(8) 0.3356(4) 0.049(3) Uani 1 1 d U . .
H7A H 0.1634 0.0112 0.3108 0.073 Uiso 1 1 calc R A .
H7B H 0.1881 0.0107 0.3638 0.073 Uiso 1 1 calc R . .
H7C H 0.2504 -0.0242 0.3333 0.073 Uiso 1 1 calc R . .
C8 C 0.4173(8) 0.2383(8) 0.4006(4) 0.037(3) Uani 1 1 d U . .
H8A H 0.4386 0.1932 0.4210 0.045 Uiso 1 1 calc R A .
H8B H 0.4633 0.2619 0.3877 0.045 Uiso 1 1 calc R . .
C9 C 0.4383(8) 0.3263(9) 0.4675(4) 0.042(3) Uani 1 1 d U . .
H9A H 0.4702 0.2774 0.4792 0.050 Uiso 1 1 calc R A .
H9B H 0.4059 0.3445 0.4903 0.050 Uiso 1 1 calc R . .
C10 C 0.4984(8) 0.3957(10) 0.4596(4) 0.042(2) Uani 1 1 d U A .
C11 C 0.5744(8) 0.4072(9) 0.4876(4) 0.046(2) Uani 1 1 d U . .
H11A H 0.5923 0.3726 0.5124 0.055 Uiso 1 1 calc R A .
C12 C 0.6207(9) 0.4718(9) 0.4768(4) 0.046(2) Uani 1 1 d U A .
H12A H 0.6731 0.4803 0.4940 0.055 Uiso 1 1 calc R . .
C13 C 0.5948(8) 0.5256(9) 0.4417(4) 0.041(2) Uani 1 1 d U . .
H13A H 0.6255 0.5727 0.4364 0.050 Uiso 1 1 calc R A .
C14 C 0.5220(9) 0.5062(9) 0.4152(4) 0.040(2) Uani 1 1 d U A .
C15 C 0.4836(8) 0.5592(9) 0.3748(4) 0.045(3) Uani 1 1 d U . .
H15A H 0.4597 0.6092 0.3859 0.054 Uiso 1 1 calc R A .
H15B H 0.5274 0.5766 0.3582 0.054 Uiso 1 1 calc R . .
C16 C 0.3490(8) 0.5736(8) 0.3250(4) 0.037(3) Uani 1 1 d U . .
H16A H 0.3720 0.6221 0.3119 0.045 Uiso 1 1 calc R A .
H16B H 0.3123 0.5451 0.3009 0.045 Uiso 1 1 calc R . .
C17 C 0.2553(8) 0.5458(8) 0.3843(4) 0.034(2) Uani 1 1 d U . .
C18 C 0.2991(8) 0.6021(8) 0.3600(4) 0.037(2) Uani 1 1 d U A .
C19 C 0.2936(9) 0.6865(9) 0.3705(5) 0.044(2) Uani 1 1 d U . .
H19A H 0.3219 0.7254 0.3553 0.053 Uiso 1 1 calc R A .
C20 C 0.2486(9) 0.7140(9) 0.4019(5) 0.049(2) Uani 1 1 d U A .
C21 C 0.2088(9) 0.6615(9) 0.4258(5) 0.044(2) Uani 1 1 d U . .
H21A H 0.1817 0.6817 0.4487 0.053 Uiso 1 1 calc R A .
C22 C 0.2081(8) 0.5759(8) 0.4161(4) 0.036(2) Uani 1 1 d U A .
C23 C 0.2433(11) 0.8078(9) 0.4124(5) 0.073(4) Uani 1 1 d U . .
H23A H 0.2757 0.8390 0.3940 0.109 Uiso 1 1 calc R A .
H23B H 0.2647 0.8175 0.4439 0.109 Uiso 1 1 calc R . .
H23C H 0.1861 0.8257 0.4060 0.109 Uiso 1 1 calc R . .
C24 C 0.1554(8) 0.5143(8) 0.4383(4) 0.034(3) Uani 1 1 d U . .
H24A H 0.1904 0.4682 0.4511 0.041 Uiso 1 1 calc R A .
H24B H 0.1341 0.5421 0.4630 0.041 Uiso 1 1 calc R . .
C25 C 0.0322(8) 0.5441(9) 0.3809(4) 0.045(3) Uani 1 1 d U . .
H25A H 0.0294 0.5937 0.3993 0.053 Uiso 1 1 calc R A .
H25B H -0.0238 0.5214 0.3734 0.053 Uiso 1 1 calc R . .
C26 C 0.0640(8) 0.5679(9) 0.3376(4) 0.041(2) Uani 1 1 d U A .
C27 C 0.0670(8) 0.6508(9) 0.3216(4) 0.041(2) Uani 1 1 d U . .
H27A H 0.0504 0.6956 0.3379 0.049 Uiso 1 1 calc R A .
C28 C 0.0960(8) 0.6634(9) 0.2801(4) 0.044(2) Uani 1 1 d U A .
H28A H 0.0975 0.7167 0.2677 0.052 Uiso 1 1 calc R . .
C29 C 0.1223(8) 0.5940(8) 0.2582(4) 0.038(2) Uani 1 1 d U . .
H29A H 0.1432 0.6009 0.2311 0.045 Uiso 1 1 calc R A .
C30 C 0.1178(8) 0.5188(9) 0.2752(4) 0.037(2) Uani 1 1 d U A .
C31 C 0.1400(9) 0.4394(8) 0.2520(4) 0.039(3) Uani 1 1 d U . .
H31A H 0.0893 0.4143 0.2359 0.047 Uiso 1 1 calc R A .
H31B H 0.1754 0.4535 0.2299 0.047 Uiso 1 1 calc R . .
C32 C 0.2018(8) 0.3024(8) 0.2630(4) 0.036(3) Uani 1 1 d U . .
H32A H 0.2386 0.3144 0.2412 0.044 Uiso 1 1 calc R A .
H32B H 0.1506 0.2788 0.2468 0.044 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N5 Cd1 N6 73.1(3) . . ?
N5 Cd1 N4 72.1(3) . . ?
N6 Cd1 N4 141.2(4) . . ?
N5 Cd1 O2 84.1(3) . . ?
N6 Cd1 O2 80.8(3) . . ?
N4 Cd1 O2 79.1(3) . . ?
N5 Cd1 Cl2 94.6(3) . . ?
N6 Cd1 Cl2 100.4(3) . . ?
N4 Cd1 Cl2 99.0(3) . . ?
O2 Cd1 Cl2 178.0(2) . . ?
N5 Cd1 Cl1 160.8(2) . . ?
N6 Cd1 Cl1 123.1(3) . . ?
N4 Cd1 Cl1 89.1(2) . . ?
O2 Cd1 Cl1 88.3(2) . . ?
Cl2 Cd1 Cl1 92.36(11) . . ?
O2 Zn1 O1 102.7(3) . . ?
O2 Zn1 N2 124.5(4) . . ?
O1 Zn1 N2 132.6(4) . . ?
O2 Zn1 N3 95.9(4) . . ?
O1 Zn1 N3 94.3(4) . . ?
N2 Zn1 N3 78.3(4) . . ?
O2 Zn1 N1 107.4(4) . . ?
O1 Zn1 N1 91.8(3) . . ?
N2 Zn1 N1 78.9(4) . . ?
N3 Zn1 N1 154.0(4) . . ?
C1 O1 Zn1 117.4(7) . . ?
C17 O2 Zn1 115.8(8) . . ?
C17 O2 Cd1 120.5(7) . . ?
Zn1 O2 Cd1 123.3(4) . . ?
C8 N1 C9 110.0(10) . . ?
C8 N1 Zn1 103.5(7) . . ?
C9 N1 Zn1 107.2(9) . . ?
C14 N2 C10 118.4(13) . . ?
C14 N2 Zn1 120.5(10) . . ?
C10 N2 Zn1 120.2(10) . . ?
C15 N3 C16 111.6(11) . . ?
C15 N3 Zn1 110.3(8) . . ?
C16 N3 Zn1 109.1(8) . . ?
C24 N4 C25 116.1(10) . . ?
C24 N4 Cd1 112.6(7) . . ?
C25 N4 Cd1 108.3(7) . . ?
C26 N5 C30 119.7(11) . . ?
C26 N5 Cd1 116.7(8) . . ?
C30 N5 Cd1 116.4(8) . . ?
C32 N6 C31 111.9(9) . . ?
C32 N6 Cd1 124.5(8) . . ?
C31 N6 Cd1 110.0(7) . . ?
O1 C1 C6 121.8(12) . . ?
O1 C1 C2 120.7(12) . . ?
C6 C1 C2 117.5(13) . . ?
C3 C2 C1 120.0(13) . . ?
C3 C2 C8 122.6(12) . . ?
C1 C2 C8 116.6(12) . . ?
C2 C3 C4 123.2(14) . . ?
C3 C4 C5 116.2(13) . . ?
C3 C4 C7 122.6(13) . . ?
C5 C4 C7 121.1(13) . . ?
C6 C5 C4 123.9(13) . . ?
C5 C6 C1 118.9(13) . . ?
C5 C6 C32 121.9(13) . . ?
C1 C6 C32 119.2(12) . . ?
N1 C8 C2 107.5(11) . . ?
N1 C9 C10 113.1(10) . . ?
N2 C10 C11 122.5(14) . . ?
N2 C10 C9 115.2(12) . . ?
C11 C10 C9 122.3(13) . . ?
C12 C11 C10 115.6(14) . . ?
C11 C12 C13 123.5(15) . . ?
C14 C13 C12 115.9(15) . . ?
N2 C14 C13 123.8(14) . . ?
N2 C14 C15 112.9(12) . . ?
C13 C14 C15 123.0(14) . . ?
N3 C15 C14 113.6(12) . . ?
C18 C16 N3 113.1(10) . . ?
O2 C17 C22 118.8(11) . . ?
O2 C17 C18 120.9(12) . . ?
C22 C17 C18 120.3(13) . . ?
C19 C18 C17 116.4(13) . . ?
C19 C18 C16 121.1(12) . . ?
C17 C18 C16 122.5(12) . . ?
C20 C19 C18 122.2(14) . . ?
C21 C20 C19 121.9(15) . . ?
C21 C20 C23 117.1(14) . . ?
C19 C20 C23 120.9(14) . . ?
C20 C21 C22 119.6(14) . . ?
C21 C22 C17 119.3(13) . . ?
C21 C22 C24 121.9(13) . . ?
C17 C22 C24 118.8(12) . . ?
N4 C24 C22 112.5(10) . . ?
N4 C25 C26 111.2(10) . . ?
N5 C26 C27 121.1(12) . . ?
N5 C26 C25 114.8(12) . . ?
C27 C26 C25 124.0(13) . . ?
C28 C27 C26 117.9(13) . . ?
C29 C28 C27 118.1(13) . . ?
C30 C29 C28 120.5(13) . . ?
C29 C30 N5 122.4(12) . . ?
C29 C30 C31 123.9(12) . . ?
N5 C30 C31 113.5(11) . . ?
N6 C31 C30 112.4(10) . . ?
N6 C32 C6 110.2(10) . . ?
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
Cd1 N5 2.341(9) . ?
Cd1 N6 2.382(9) . ?
Cd1 N4 2.409(9) . ?
Cd1 O2 2.414(8) . ?
Cd1 Cl2 2.572(4) . ?
Cd1 Cl1 2.603(3) . ?
Zn1 O2 1.962(8) . ?
Zn1 O1 1.965(7) . ?
Zn1 N2 2.059(11) . ?
Zn1 N3 2.168(10) . ?
Zn1 N1 2.242(12) . ?
O1 C1 1.366(15) . ?
O2 C17 1.378(14) . ?
N1 C8 1.443(15) . ?
N1 C9 1.508(14) . ?
N2 C14 1.322(17) . ?
N2 C10 1.326(15) . ?
N3 C15 1.459(15) . ?
N3 C16 1.500(15) . ?
N4 C24 1.428(15) . ?
N4 C25 1.472(14) . ?
N5 C26 1.311(16) . ?
N5 C30 1.367(14) . ?
N6 C32 1.411(14) . ?
N6 C31 1.495(15) . ?
C1 C6 1.415(17) . ?
C1 C2 1.439(17) . ?
C2 C3 1.338(17) . ?
C2 C8 1.544(17) . ?
C3 C4 1.370(17) . ?
C4 C5 1.406(17) . ?
C4 C7 1.513(18) . ?
C5 C6 1.342(17) . ?
C6 C32 1.515(17) . ?
C9 C10 1.520(18) . ?
C10 C11 1.388(17) . ?
C11 C12 1.347(18) . ?
C12 C13 1.367(17) . ?
C13 C14 1.347(17) . ?
C14 C15 1.522(18) . ?
C16 C18 1.490(16) . ?
C17 C22 1.399(16) . ?
C17 C18 1.417(17) . ?
C18 C19 1.390(18) . ?
C19 C20 1.351(18) . ?
C20 C21 1.334(18) . ?
C20 C23 1.54(2) . ?
C21 C22 1.397(16) . ?
C22 C24 1.524(17) . ?
C25 C26 1.515(16) . ?
C26 C27 1.412(18) . ?
C27 C28 1.407(16) . ?
C28 C29 1.389(17) . ?
C29 C30 1.311(17) . ?
C30 C31 1.516(16) . ?
