#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311159.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_4311159
loop_
_publ_author_name
'Massimo Di Vaira'
'Carla Bazzicalupi'
'Pierluigi Orioli'
'Luigi Messori'
'Bruno Bruni'
'Paolo Zatta'
_publ_section_title
;
 Clioquinol, a Drug for Alzheimer's Disease Specifically Interfering with
 Brain Metal Metabolism: Structural Characterization of Its Zinc(II) and
 Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1021/ic0494051
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
[(C9 H4 CL I N O -1)2, (Zn 2+), (H2 O)]2, (C4 H8 O), (H2 O)
;
_chemical_formula_sum            'C40 H30 Cl4 I4 N4 O8 Zn2'
_chemical_formula_weight         1474.82
_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                99.610(5)
_cell_angle_beta                 95.560(5)
_cell_angle_gamma                92.510(5)
_cell_formula_units_Z            2
_cell_length_a                   10.265(5)
_cell_length_b                   11.432(5)
_cell_length_c                   20.320(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     2335.6(16)
_computing_cell_refinement       'ENRAF NONIUS MACH3'
_computing_data_collection       'ENRAF NONIUS MACH3'
_computing_data_reduction        'ENRAF NONIUS MACH3'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ENRAF NONIUS MACH3'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.2171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8208
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression fc^*^=kfc[1+0.001xfc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8199
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(fo²)+(0.1549p)²+0.0000p] where p=(fo²+2fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                3396
_reflns_number_total             8199
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic0494051rom20040506_114119_1.cif
_cod_data_source_block           '[Zn(CQ)2(H2O)]2.THF.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_atom_site_refinement_flags' value 'u' changed to 'U' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_atom_site_refinement_flags' value 'r' changed to 'R' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311159
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
i1 i 0.46888(13) 0.41093(13) 0.15265(8) 0.0521(4) Uani 1 1 d U . .
i3 i 0.99585(13) 0.14574(16) 0.10487(8) 0.0607(5) Uani 1 1 d U . .
i2 i 1.35610(14) 0.25261(17) 0.42811(9) 0.0681(5) Uani 1 1 d U . .
i4 i 0.10741(16) -0.07699(18) 0.27740(12) 0.0849(7) Uani 1 1 d U . .
zn1 zn 0.9113(2) 0.3143(2) 0.28762(12) 0.0405(6) Uani 1 1 d U . .
zn2 zn 0.5403(2) 0.0331(2) 0.18412(12) 0.0414(6) Uani 1 1 d U . .
cl4 cl 0.4433(6) -0.4263(6) 0.3569(3) 0.0734(19) Uani 1 1 d U . .
cl2 cl 1.0176(6) 0.3667(6) 0.6322(3) 0.0660(17) Uani 1 1 d U . .
cl1 cl 0.8602(7) 0.6202(7) 0.0224(4) 0.084(2) Uani 1 1 d U . .
o6 o 0.5551(13) 0.1858(12) 0.2538(7) 0.045(3) Uani 1 1 d U . .
o2 o 1.0859(12) 0.2974(12) 0.3433(6) 0.044(3) Uani 1 1 d U . .
o1 o 0.7385(12) 0.3552(12) 0.2358(7) 0.043(3) Uani 1 1 d U . .
n3 n 0.4707(12) 0.0813(13) 0.0936(8) 0.033(3) Uani 1 1 d U . .
o3 o 0.7170(12) 0.0665(12) 0.1490(6) 0.041(3) Uani 1 1 d U . .
c25 c 0.8044(17) 0.1594(17) 0.0646(10) 0.039(4) Uani 1 1 d U . .
n4 n 0.6039(14) -0.1198(15) 0.2189(8) 0.041(4) Uani 1 1 d U . .
c31 c 0.5250(17) -0.2651(16) 0.2810(9) 0.034(4) Uani 1 1 d U . .
n1 n 0.9858(14) 0.4243(14) 0.2293(8) 0.037(4) Uani 1 1 d U . .
c6 c 0.7632(15) 0.4162(15) 0.1885(8) 0.026(4) Uani 1 1 d U . .
c33 c 0.3852(17) -0.1075(18) 0.2475(9) 0.039(5) Uani 1 1 d U . .
c7 c 0.6601(18) 0.4483(17) 0.1426(10) 0.041(5) Uani 1 1 d U . .
o4 o 0.3731(13) -0.0194(12) 0.2159(7) 0.048(4) Uani 1 1 d U . .
o5 o 0.8730(12) 0.1364(13) 0.2645(7) 0.046(3) Uani 1 1 d U . .
c11 c 0.711(2) 0.407(2) 0.4679(11) 0.054(6) Uani 1 1 d U . .
h11 h 0.6268 0.4248 0.4781 0.065 Uiso 1 1 calc . . .
c24 c 0.7036(17) 0.1166(16) 0.0951(9) 0.034(4) Uani 1 1 d U . .
c22 c 0.544(2) 0.1800(17) 0.0063(10) 0.044(5) Uani 1 1 d U . .
c10 c 0.7407(18) 0.3900(18) 0.4010(10) 0.043(5) Uani 1 1 d U . .
h10 h 0.6760 0.4048 0.3686 0.051 Uiso 1 1 calc . . .
c4 c 0.9348(19) 0.5275(17) 0.1347(9) 0.040(5) Uani 1 1 d U . .
c16 c 1.175(2) 0.2941(18) 0.4568(11) 0.047(5) Uani 1 1 d U . .
c8 c 0.693(2) 0.512(2) 0.0900(11) 0.055(6) Uani 1 1 d U . .
h8 h 0.6282 0.5302 0.0588 0.066 Uiso 1 1 calc . . .
c5 c 0.8974(19) 0.4538(18) 0.1844(10) 0.043(5) Uani 1 1 d U . .
c26 c 0.7808(18) 0.2153(19) 0.0091(10) 0.044(5) Uani 1 1 d U . .
h26 h 0.8520 0.2460 -0.0090 0.052 Uiso 1 1 calc . . .
n2 n 0.8503(16) 0.3553(15) 0.3809(8) 0.044(4) Uani 1 1 d U . .
c34 c 0.2873(17) -0.1575(18) 0.2799(10) 0.042(5) Uani 1 1 d U . .
c9 c 0.825(2) 0.5446(19) 0.0875(10) 0.047(5) Uani 1 1 d U . .
c13 c 0.9276(17) 0.3626(17) 0.5006(10) 0.039(5) Uani 1 1 d U . .
c36 c 0.424(2) -0.3052(19) 0.3152(11) 0.048(5) Uani 1 1 d U . .
c32 c 0.5026(19) -0.1650(18) 0.2483(10) 0.043(5) Uani 1 1 d U . .
c17 c 1.1559(18) 0.3159(18) 0.5275(10) 0.041(5) Uani 1 1 d U . .
h17 h 1.2246 0.3096 0.5598 0.049 Uiso 1 1 calc . . .
c30 c 0.6521(17) -0.3140(16) 0.2786(10) 0.038(5) Uani 1 1 d U . .
h30 h 0.6687 -0.3811 0.2977 0.046 Uiso 1 1 calc . . .
c1 c 1.1089(19) 0.459(2) 0.2279(12) 0.050(5) Uani 1 1 d U . .
h1 h 1.1720 0.4320 0.2570 0.061 Uiso 1 1 calc . . .
c19 c 0.351(2) 0.0812(18) 0.0686(11) 0.046(5) Uani 1 1 d U . .
h19 h 0.2856 0.0471 0.0893 0.055 Uiso 1 1 calc . . .
c28 c 0.7180(16) -0.1658(16) 0.2170(10) 0.036(4) Uani 1 1 d U . .
h28 h 0.7813 -0.1339 0.1941 0.043 Uiso 1 1 calc . . .
c2 c 1.1512(19) 0.5348(19) 0.1841(12) 0.051(6) Uani 1 1 d U . .
h2 h 1.2377 0.5651 0.1880 0.062 Uiso 1 1 calc . . .
c15 c 1.075(2) 0.3104(18) 0.4067(11) 0.045(5) Uani 1 1 d U . .
c3 c 1.060(2) 0.561(2) 0.1367(12) 0.059(6) Uani 1 1 d U . .
h3 h 1.0865 0.6037 0.1046 0.070 Uiso 1 1 calc . . .
c14 c 0.9513(16) 0.3438(15) 0.4288(9) 0.030(4) Uani 1 1 d U . .
c18 c 1.035(2) 0.3461(18) 0.5461(9) 0.042(5) Uani 1 1 d U . .
c23 c 0.5742(17) 0.1286(15) 0.0658(9) 0.031(4) Uani 1 1 d U . .
cl3 cl 0.6301(6) 0.3002(6) -0.0876(3) 0.0705(18) Uani 1 1 d U . .
c35 c 0.306(2) -0.251(2) 0.3150(13) 0.057(6) Uani 1 1 d U . .
h35 h 0.2395 -0.2769 0.3381 0.068 Uiso 1 1 calc . . .
c12 c 0.806(2) 0.398(2) 0.5174(11) 0.053(6) Uani 1 1 d U . .
h12 h 0.7900 0.4151 0.5622 0.064 Uiso 1 1 calc . . .
c21 c 0.4173(18) 0.1786(19) -0.0190(10) 0.045(5) Uani 1 1 d U . .
h21 h 0.3988 0.2108 -0.0577 0.054 Uiso 1 1 calc . . .
c20 c 0.314(2) 0.132(2) 0.0089(12) 0.055(6) Uani 1 1 d U . .
h20 h 0.2270 0.1338 -0.0089 0.066 Uiso 1 1 calc . . .
c27 c 0.657(2) 0.2267(18) -0.0199(9) 0.042(5) Uani 1 1 d U . .
c29 c 0.747(2) -0.264(2) 0.2493(12) 0.055(6) Uani 1 1 d U . .
h29 h 0.8299 -0.2930 0.2502 0.066 Uiso 1 1 calc . . .
o7 o 0.772(2) 0.0426(19) 0.3684(9) 0.089(6) Uani 1 1 d U . .
c37 c 0.656(3) 0.058(3) 0.3981(16) 0.089(9) Uani 1 1 d U . .
h37a h 0.5876 0.0026 0.3729 0.107 Uiso 1 1 calc R . .
h37b h 0.6290 0.1379 0.3969 0.107 Uiso 1 1 calc R . .
c40 c 0.875(3) 0.020(3) 0.4218(17) 0.102(10) Uani 1 1 d U . .
h40a h 0.9077 -0.0587 0.4101 0.122 Uiso 1 1 calc R . .
h40b h 0.9485 0.0784 0.4275 0.122 Uiso 1 1 calc R . .
c39 c 0.812(3) 0.028(3) 0.4810(17) 0.105(11) Uani 1 1 d U . .
h39a h 0.8498 0.0970 0.5129 0.126 Uiso 1 1 calc R . .
h39b h 0.8272 -0.0419 0.5011 0.126 Uiso 1 1 calc R . .
c38 c 0.672(4) 0.039(4) 0.467(2) 0.134(14) Uani 1 1 d U . .
h38a h 0.6235 -0.0332 0.4720 0.161 Uiso 1 1 calc R . .
h38b h 0.6430 0.1054 0.4970 0.161 Uiso 1 1 calc R . .
o8 o 0.2761(16) 0.2060(14) 0.2436(8) 0.065(4) Uani 1 1 d U . .
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'
i i -0.4742 1.8119 '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
o5 zn1 n1 127.8(6) . . ?
o5 zn1 n2 102.9(6) . . ?
n1 zn1 n2 129.3(7) . . ?
o5 zn1 o2 92.6(5) . . ?
n1 zn1 o2 96.3(6) . . ?
n2 zn1 o2 81.8(6) . . ?
o5 zn1 o1 94.8(5) . . ?
n1 zn1 o1 79.9(5) . . ?
n2 zn1 o1 95.7(6) . . ?
o2 zn1 o1 172.5(6) . . ?
o4 zn2 o6 91.1(6) . . ?
o4 zn2 o3 173.3(6) . . ?
o6 zn2 o3 94.5(5) . . ?
o4 zn2 n3 100.8(5) . . ?
o6 zn2 n3 105.9(6) . . ?
o3 zn2 n3 81.2(5) . . ?
o4 zn2 n4 81.7(5) . . ?
o6 zn2 n4 116.0(6) . . ?
o3 zn2 n4 92.6(5) . . ?
n3 zn2 n4 137.9(6) . . ?
c15 o2 zn1 112.6(12) . . ?
c6 o1 zn1 111.3(10) . . ?
c19 n3 c23 122.8(17) . . ?
c19 n3 zn2 127.8(13) . . ?
c23 n3 zn2 109.0(11) . . ?
c24 o3 zn2 112.3(11) . . ?
c24 c25 c26 121.4(17) . . ?
c24 c25 i3 118.7(14) . . ?
c26 c25 i3 119.8(13) . . ?
c28 n4 c32 123.5(17) . . ?
c28 n4 zn2 129.3(12) . . ?
c32 n4 zn2 107.2(12) . . ?
c36 c31 c32 117.8(17) . . ?
c36 c31 c30 124.9(17) . . ?
c32 c31 c30 117.3(16) . . ?
c1 n1 c5 118.3(17) . . ?
c1 n1 zn1 127.9(13) . . ?
c5 n1 zn1 113.5(12) . . ?
o1 c6 c5 118.1(15) . . ?
o1 c6 c7 121.9(15) . . ?
c5 c6 c7 120.0(16) . . ?
o4 c33 c32 119.2(16) . . ?
o4 c33 c34 125.9(17) . . ?
c32 c33 c34 114.9(18) . . ?
c6 c7 c8 119.6(17) . . ?
c6 c7 i1 121.1(13) . . ?
c8 c7 i1 119.2(14) . . ?
c33 o4 zn2 113.1(11) . . ?
c12 c11 c10 119.3(19) . . ?
o3 c24 c25 125.4(16) . . ?
o3 c24 c23 118.0(15) . . ?
c25 c24 c23 116.6(16) . . ?
c21 c22 c27 127.3(19) . . ?
c21 c22 c23 118.5(19) . . ?
c27 c22 c23 114.2(18) . . ?
n2 c10 c11 125.4(19) . . ?
c3 c4 c9 129.5(18) . . ?
c3 c4 c5 117.6(19) . . ?
c9 c4 c5 112.8(16) . . ?
c15 c16 c17 121.9(19) . . ?
c15 c16 i2 118.1(15) . . ?
c17 c16 i2 119.7(14) . . ?
c9 c8 c7 118.1(19) . . ?
n1 c5 c6 116.5(17) . . ?
n1 c5 c4 121.2(17) . . ?
c6 c5 c4 122.2(17) . . ?
c27 c26 c25 122.5(18) . . ?
c10 n2 c14 118.0(17) . . ?
c10 n2 zn1 132.4(15) . . ?
c14 n2 zn1 109.6(11) . . ?
c35 c34 c33 123.9(19) . . ?
c35 c34 i4 120.0(14) . . ?
c33 c34 i4 116.1(15) . . ?
c8 c9 c4 126.8(17) . . ?
c8 c9 cl1 116.4(16) . . ?
c4 c9 cl1 116.8(14) . . ?
c12 c13 c18 126(2) . . ?
c12 c13 c14 118.4(18) . . ?
c18 c13 c14 115.8(16) . . ?
c35 c36 c31 120.3(19) . . ?
c35 c36 cl4 118.9(16) . . ?
c31 c36 cl4 120.8(16) . . ?
n4 c32 c33 118.3(18) . . ?
n4 c32 c31 118.2(17) . . ?
c33 c32 c31 123.5(18) . . ?
c18 c17 c16 119.1(17) . . ?
c29 c30 c31 120.8(18) . . ?
n1 c1 c2 123.5(18) . . ?
n3 c19 c20 122.4(19) . . ?
n4 c28 c29 120.8(17) . . ?
c3 c2 c1 117.3(19) . . ?
o2 c15 c16 125.7(19) . . ?
o2 c15 c14 117.5(17) . . ?
c16 c15 c14 116.8(19) . . ?
c4 c3 c2 122(2) . . ?
n2 c14 c15 118.2(16) . . ?
n2 c14 c13 119.4(15) . . ?
c15 c14 c13 122.4(16) . . ?
c17 c18 c13 123.9(17) . . ?
c17 c18 cl2 116.5(15) . . ?
c13 c18 cl2 119.6(15) . . ?
n3 c23 c24 117.9(15) . . ?
n3 c23 c22 117.5(17) . . ?
c24 c23 c22 124.5(17) . . ?
c36 c35 c34 120(2) . . ?
c11 c12 c13 119(2) . . ?
c22 c21 c20 124(2) . . ?
c21 c20 c19 114.6(19) . . ?
c26 c27 c22 120.6(17) . . ?
c26 c27 cl3 121.5(16) . . ?
c22 c27 cl3 117.8(15) . . ?
c30 c29 c28 119.1(18) . . ?
c37 o7 c40 107(2) . . ?
o7 c37 c38 111(3) . . ?
c39 c40 o7 105(3) . . ?
c40 c39 c38 111(3) . . ?
c37 c38 c39 104(3) . . ?
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
i1 c7 2.027(19) . ?
i3 c25 2.078(18) . ?
i2 c16 2.05(2) . ?
i4 c34 2.099(19) . ?
zn1 o5 2.022(14) . ?
zn1 n1 2.039(14) . ?
zn1 n2 2.040(16) . ?
zn1 o2 2.060(12) . ?
zn1 o1 2.085(13) . ?
zn2 o4 1.994(13) . ?
zn2 o6 2.045(14) . ?
zn2 o3 2.055(12) . ?
zn2 n3 2.078(15) . ?
zn2 n4 2.098(16) . ?
cl4 c36 1.75(2) . ?
cl2 c18 1.752(18) . ?
cl1 c9 1.753(19) . ?
o2 c15 1.29(2) . ?
o1 c6 1.32(2) . ?
n3 c19 1.28(2) . ?
n3 c23 1.38(2) . ?
o3 c24 1.32(2) . ?
c25 c24 1.37(2) . ?
c25 c26 1.39(3) . ?
n4 c28 1.31(2) . ?
n4 c32 1.37(2) . ?
c31 c36 1.41(3) . ?
c31 c32 1.43(3) . ?
c31 c30 1.44(2) . ?
n1 c1 1.31(2) . ?
n1 c5 1.32(2) . ?
c6 c5 1.44(2) . ?
c6 c7 1.44(2) . ?
c33 o4 1.29(2) . ?
c33 c32 1.40(3) . ?
c33 c34 1.41(2) . ?
c7 c8 1.45(3) . ?
c11 c12 1.35(3) . ?
c11 c10 1.41(3) . ?
c24 c23 1.42(2) . ?
c22 c21 1.35(3) . ?
c22 c27 1.44(3) . ?
c22 c23 1.44(2) . ?
c10 n2 1.29(2) . ?
c4 c3 1.32(3) . ?
c4 c9 1.45(3) . ?
c4 c5 1.48(3) . ?
c16 c15 1.41(3) . ?
c16 c17 1.45(3) . ?
c8 c9 1.40(3) . ?
c26 c27 1.37(3) . ?
n2 c14 1.38(2) . ?
c34 c35 1.39(3) . ?
c13 c12 1.38(3) . ?
c13 c18 1.41(3) . ?
c13 c14 1.49(3) . ?
c36 c35 1.39(3) . ?
c17 c18 1.38(3) . ?
c30 c29 1.34(3) . ?
c1 c2 1.43(3) . ?
c19 c20 1.46(3) . ?
c28 c29 1.42(3) . ?
c2 c3 1.36(3) . ?
c15 c14 1.44(2) . ?
cl3 c27 1.735(19) . ?
c21 c20 1.38(3) . ?
o7 c37 1.39(3) . ?
o7 c40 1.51(3) . ?
c37 c38 1.45(4) . ?
c40 c39 1.41(4) . ?
c39 c38 1.45(4) . ?
