#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508699
loop_
_publ_author_name
'Fridman, N.'
'Speiser, S.'
'Kaftory, M.'
_publ_section_title
;
 Structures and Chromogenic Properties of Bisimidazole Derivatives
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1653
_journal_paper_doi               10.1021/cg060107j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C34 H25 N4 S, C2 H4 O2 ,C2 H3 O2, C O'
_chemical_formula_sum            'C39 H32 N4 O5 S'
_chemical_formula_weight         668.75
_chemical_name_systematic
;
 Imidazole, 2,2'-(2,5-thiophenediyl)bis[4,5-diphenyl] with acetic acid
;
_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                74.34(2)
_cell_angle_beta                 83.28(2)
_cell_angle_gamma                84.33(2)
_cell_formula_units_Z            2
_cell_length_a                   11.057(2)
_cell_length_b                   12.024(2)
_cell_length_c                   13.433(3)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      1.018
_cell_volume                     1703.6(6)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi scan & omega scan'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9937
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2888
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060107jsup3.cif
_cod_data_source_block           natalia76
_cod_database_code               4508699
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
S1 S 0.42170(8) 0.26915(7) 0.50228(7) 0.0515(3) Uani 1 1 d .
N1 N 0.3727(3) 0.0258(2) 0.6540(2) 0.0480(7) Uani 1 1 d .
N2 N 0.5646(3) -0.0475(2) 0.6459(2) 0.0482(7) Uani 1 1 d .
H2N2 H 0.6415 -0.0533 0.6270 0.095(16) Uiso 1 1 calc R
N3 N 0.3996(3) 0.5295(2) 0.3640(2) 0.0486(7) Uani 1 1 d .
H3N3 H 0.3321 0.5041 0.3967 0.12(2) Uiso 1 1 calc R
N4 N 0.5920(3) 0.5396(2) 0.3111(2) 0.0497(7) Uani 1 1 d .
H4N4 H 0.6693 0.5222 0.3043 0.12(2) Uiso 1 1 calc R
C1 C 0.5582(3) -0.2426(3) 0.7701(3) 0.0499(9) Uani 1 1 d .
C2 C 0.6831(4) -0.2581(3) 0.7730(3) 0.0668(11) Uani 1 1 d .
H2 H 0.7309 -0.1964 0.7415 0.067(11) Uiso 1 1 calc R
C3 C 0.7384(5) -0.3637(4) 0.8220(4) 0.0836(14) Uani 1 1 d .
H3 H 0.8228 -0.3719 0.8236 0.106(17) Uiso 1 1 calc R
C4 C 0.6713(5) -0.4553(4) 0.8677(3) 0.0813(14) Uani 1 1 d .
H4 H 0.7093 -0.5263 0.8998 0.122(18) Uiso 1 1 calc R
C5 C 0.5461(5) -0.4427(3) 0.8665(3) 0.0725(12) Uani 1 1 d .
H5 H 0.4993 -0.5049 0.8989 0.083(13) Uiso 1 1 calc R
C6 C 0.4905(4) -0.3378(3) 0.8172(3) 0.0577(10) Uani 1 1 d .
H6 H 0.4062 -0.3305 0.8154 0.036(9) Uiso 1 1 calc R
C7 C 0.4988(3) -0.1306(3) 0.7184(2) 0.0468(9) Uani 1 1 d .
C8 C 0.3807(3) -0.0836(3) 0.7230(3) 0.0484(9) Uani 1 1 d .
C9 C 0.2705(3) -0.1289(3) 0.7897(3) 0.0544(10) Uani 1 1 d .
C10 C 0.2716(5) -0.1617(3) 0.8968(3) 0.0790(14) Uani 1 1 d .
H10 H 0.3410 -0.1556 0.9274 0.090(17) Uiso 1 1 calc R
C11 C 0.1662(7) -0.2040(4) 0.9580(4) 0.113(2) Uani 1 1 d .
H11 H 0.1664 -0.2275 1.0299 0.106(17) Uiso 1 1 calc R
C12 C 0.0625(6) -0.2114(5) 0.9135(6) 0.119(2) Uani 1 1 d .
H12 H -0.0074 -0.2384 0.9550 0.096(14) Uiso 1 1 calc R
C13 C 0.0627(5) -0.1794(4) 0.8103(6) 0.1013(18) Uani 1 1 d .
H13 H -0.0067 -0.1860 0.7799 0.105(18) Uiso 1 1 calc R
C14 C 0.1662(4) -0.1363(3) 0.7478(4) 0.0719(12) Uani 1 1 d .
H14 H 0.1641 -0.1121 0.6761 0.102(17) Uiso 1 1 calc R
C15 C 0.4849(3) 0.0451(3) 0.6100(2) 0.0445(8) Uani 1 1 d .
C16 C 0.5252(3) 0.1532(3) 0.5386(2) 0.0454(9) Uani 1 1 d .
C17 C 0.6408(3) 0.1796(3) 0.4993(3) 0.0536(10) Uani 1 1 d .
H17 H 0.7087 0.1273 0.5110 0.044(9) Uiso 1 1 calc R
C18 C 0.6466(3) 0.2941(3) 0.4395(3) 0.0554(10) Uani 1 1 d .
H18 H 0.7190 0.3258 0.4073 0.050(9) Uiso 1 1 calc R
C19 C 0.5362(3) 0.3542(3) 0.4331(2) 0.0452(9) Uani 1 1 d .
C20 C 0.5094(3) 0.4721(3) 0.3722(2) 0.0459(8) Uani 1 1 d .
C21 C 0.4128(3) 0.6370(3) 0.2939(2) 0.0451(8) Uani 1 1 d .
C22 C 0.5326(3) 0.6418(3) 0.2609(2) 0.0452(8) Uani 1 1 d .
C23 C 0.5999(3) 0.7314(3) 0.1837(3) 0.0491(9) Uani 1 1 d .
C24 C 0.5596(4) 0.7790(3) 0.0862(3) 0.0661(11) Uani 1 1 d .
H24 H 0.4889 0.7551 0.0696 0.058(11) Uiso 1 1 calc R
C25 C 0.6245(4) 0.8621(4) 0.0134(3) 0.0791(13) Uani 1 1 d .
H25 H 0.5966 0.8945 -0.0516 0.089(14) Uiso 1 1 calc R
C26 C 0.7300(4) 0.8967(4) 0.0370(4) 0.0809(14) Uani 1 1 d .
H26 H 0.7734 0.9520 -0.0126 0.078(12) Uiso 1 1 calc R
C27 C 0.7722(4) 0.8509(3) 0.1323(3) 0.0779(13) Uani 1 1 d .
H27 H 0.8433 0.8751 0.1480 0.087(14) Uiso 1 1 calc R
C28 C 0.7066(4) 0.7674(3) 0.2056(3) 0.0605(10) Uani 1 1 d .
H28 H 0.7352 0.7352 0.2704 0.061(11) Uiso 1 1 calc R
C29 C 0.3068(3) 0.7204(3) 0.2692(2) 0.0478(9) Uani 1 1 d .
C30 C 0.1927(3) 0.6837(3) 0.2683(3) 0.0581(10) Uani 1 1 d .
H30 H 0.1835 0.6050 0.2806 0.083(13) Uiso 1 1 calc R
C31 C 0.0919(4) 0.7613(3) 0.2494(3) 0.0698(12) Uani 1 1 d .
H31 H 0.0155 0.7346 0.2506 0.066(12) Uiso 1 1 calc R
C32 C 0.1047(4) 0.8778(4) 0.2291(3) 0.0719(12) Uani 1 1 d .
H32 H 0.0373 0.9304 0.2156 0.108(16) Uiso 1 1 calc R
C33 C 0.2184(4) 0.9170(3) 0.2286(3) 0.0671(12) Uani 1 1 d .
H33 H 0.2274 0.9959 0.2150 0.087(13) Uiso 1 1 calc R
C34 C 0.3188(4) 0.8388(3) 0.2483(3) 0.0562(10) Uani 1 1 d .
H34 H 0.3950 0.8657 0.2475 0.060(11) Uiso 1 1 calc R
O1 O 0.1946(3) 0.0791(2) 0.4552(2) 0.0772(8) Uani 1 1 d .
O2 O 0.1608(3) 0.1382(2) 0.6006(2) 0.0720(8) Uani 1 1 d .
H2O2 H 0.2296 0.1078 0.6102 0.110(19) Uiso 1 1 calc R
O3 O 1.0053(4) 0.5275(4) 0.1725(4) 0.168(2) Uani 1 1 d .
O4 O 0.8417(4) 0.4952(3) 0.2791(3) 0.1250(15) Uani 1 1 d .
O5A O 0.2103(6) 0.4789(5) 0.5083(5) 0.126(3) Uani 0.760(10) 1 d P
O5B O 0.0958(15) 0.4233(11) 0.4377(10) 0.091(7) Uani 0.240(10) 1 d P
C35 C 0.1299(4) 0.1268(4) 0.5124(4) 0.0688(11) Uani 1 1 d .
C36 C 0.0058(5) 0.1815(7) 0.4887(5) 0.160(3) Uani 1 1 d .
H36A H -0.0524 0.1233 0.5100 0.192 Uiso 1 1 d R
H36B H -0.0172 0.2409 0.5241 0.192 Uiso 1 1 d R
H36C H 0.0074 0.2147 0.4151 0.192 Uiso 1 1 d R
C37 C 0.8967(5) 0.5120(4) 0.1836(6) 0.0957(17) Uani 1 1 d .
C38 C 0.8271(5) 0.5159(5) 0.0971(5) 0.122(2) Uani 1 1 d .
H38A H 0.7664 0.4604 0.1211 0.146 Uiso 1 1 d R
H38B H 0.7879 0.5916 0.0718 0.146 Uiso 1 1 d R
H38C H 0.8809 0.4959 0.0422 0.146 Uiso 1 1 d R
C39A C 0.1341(15) 0.4656(9) 0.5090(12) 0.152(12) Uani 0.577(13) 1 d P
C39B C 0.0362(7) 0.4889(8) 0.5889(6) 0.043(3) Uani 0.423(13) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_3
C16 S1 C19 91.11(16) .
C15 N1 C8 105.9(3) .
C15 N2 C7 107.5(3) .
C15 N2 H2N2 126.2 .
C7 N2 H2N2 126.2 .
C20 N3 C21 108.6(3) .
C20 N3 H3N3 125.7 .
C21 N3 H3N3 125.7 .
C20 N4 C22 108.4(3) .
C20 N4 H4N4 125.8 .
C22 N4 H4N4 125.8 .
C2 C1 C6 117.4(3) .
C2 C1 C7 121.5(3) .
C6 C1 C7 121.1(3) .
C1 C2 C3 121.2(4) .
C1 C2 H2 119.4 .
C3 C2 H2 119.4 .
C4 C3 C2 120.7(5) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C3 C4 C5 119.6(4) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
C6 C5 C4 119.9(4) .
C6 C5 H5 120.0 .
C4 C5 H5 120.0 .
C5 C6 C1 121.2(4) .
C5 C6 H6 119.4 .
C1 C6 H6 119.4 .
C8 C7 N2 105.5(3) .
C8 C7 C1 133.4(3) .
N2 C7 C1 121.0(3) .
C7 C8 N1 109.9(3) .
C7 C8 C9 130.5(3) .
N1 C8 C9 119.5(3) .
C14 C9 C10 118.9(4) .
C14 C9 C8 121.1(3) .
C10 C9 C8 120.0(4) .
C9 C10 C11 118.8(6) .
C9 C10 H10 120.6 .
C11 C10 H10 120.6 .
C12 C11 C10 121.0(6) .
C12 C11 H11 119.5 .
C10 C11 H11 119.5 .
C13 C12 C11 119.6(6) .
C13 C12 H12 120.2 .
C11 C12 H12 120.2 .
C12 C13 C14 120.5(6) .
C12 C13 H13 119.8 .
C14 C13 H13 119.8 .
C9 C14 C13 121.2(5) .
C9 C14 H14 119.4 .
C13 C14 H14 119.4 .
N1 C15 N2 111.1(3) .
N1 C15 C16 126.4(3) .
N2 C15 C16 122.3(3) .
C17 C16 C15 128.0(3) .
C17 C16 S1 111.8(2) .
C15 C16 S1 120.0(3) .
C16 C17 C18 112.6(3) .
C16 C17 H17 123.7 .
C18 C17 H17 123.7 .
C19 C18 C17 113.4(3) .
C19 C18 H18 123.3 .
C17 C18 H18 123.3 .
C18 C19 C20 127.3(3) .
C18 C19 S1 111.1(2) .
C20 C19 S1 121.5(3) .
N4 C20 N3 108.5(3) .
N4 C20 C19 124.6(3) .
N3 C20 C19 126.8(3) .
C22 C21 N3 106.5(3) .
C22 C21 C29 132.4(3) .
N3 C21 C29 121.1(3) .
C21 C22 N4 107.9(3) .
C21 C22 C23 131.3(3) .
N4 C22 C23 120.8(3) .
C28 C23 C24 118.6(3) .
C28 C23 C22 120.8(3) .
C24 C23 C22 120.6(3) .
C25 C24 C23 120.2(4) .
C25 C24 H24 119.9 .
C23 C24 H24 119.9 .
C26 C25 C24 120.2(4) .
C26 C25 H25 119.9 .
C24 C25 H25 119.9 .
C27 C26 C25 120.9(4) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 C28 118.9(4) .
C26 C27 H27 120.6 .
C28 C27 H27 120.6 .
C23 C28 C27 121.2(4) .
C23 C28 H28 119.4 .
C27 C28 H28 119.4 .
C30 C29 C34 118.2(3) .
C30 C29 C21 121.2(3) .
C34 C29 C21 120.6(3) .
C29 C30 C31 121.5(4) .
C29 C30 H30 119.3 .
C31 C30 H30 119.3 .
C32 C31 C30 119.8(4) .
C32 C31 H31 120.1 .
C30 C31 H31 120.1 .
C31 C32 C33 119.8(4) .
C31 C32 H32 120.1 .
C33 C32 H32 120.1 .
C34 C33 C32 120.1(4) .
C34 C33 H33 120.0 .
C32 C33 H33 120.0 .
C33 C34 C29 120.7(4) .
C33 C34 H34 119.7 .
C29 C34 H34 119.7 .
C35 O2 H2O2 109.5 .
C39A O5B C39B 100.3(12) 2_566
O1 C35 O2 124.4(4) .
O1 C35 C36 123.0(5) .
O2 C35 C36 112.6(5) .
C35 C36 H36A 109.3 .
C35 C36 H36B 110.9 .
H36A C36 H36B 109.5 .
C35 C36 H36C 108.2 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O3 C37 O4 116.9(6) .
O3 C37 C38 122.8(7) .
O4 C37 C38 120.2(5) .
C37 C38 H38A 108.1 .
C37 C38 H38B 111.0 .
H38A C38 H38B 109.4 .
C37 C38 H38C 109.3 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
O5A C39A O5B 122(2) .
O5A C39A C39B 123.5(17) .
O5B C39A C39B 114.5(10) .
C39A C39B O5B 125.0(7) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C16 1.714(3) .
S1 C19 1.726(3) .
N1 C15 1.324(4) .
N1 C8 1.391(4) .
N2 C15 1.365(4) .
N2 C7 1.390(4) .
N2 H2N2 0.8600 .
N3 C20 1.337(4) .
N3 C21 1.388(4) .
N3 H3N3 0.8600 .
N4 C20 1.334(4) .
N4 C22 1.376(4) .
N4 H4N4 0.8600 .
C1 C2 1.378(5) .
C1 C6 1.393(5) .
C1 C7 1.467(4) .
C2 C3 1.382(5) .
C2 H2 0.9300 .
C3 C4 1.353(6) .
C3 H3 0.9300 .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 C6 1.378(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.372(5) .
C8 C9 1.482(5) .
C9 C14 1.362(5) .
C9 C10 1.386(5) .
C10 C11 1.400(7) .
C10 H10 0.9300 .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C12 C13 1.335(8) .
C12 H12 0.9300 .
C13 C14 1.393(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.466(4) .
C16 C17 1.359(5) .
C17 C18 1.397(4) .
C17 H17 0.9300 .
C18 C19 1.355(5) .
C18 H18 0.9300 .
C19 C20 1.454(4) .
C21 C22 1.349(4) .
C21 C29 1.473(5) .
C22 C23 1.470(4) .
C23 C28 1.385(5) .
C23 C24 1.388(5) .
C24 C25 1.385(5) .
C24 H24 0.9300 .
C25 C26 1.375(6) .
C25 H25 0.9300 .
C26 C27 1.367(6) .
C26 H26 0.9300 .
C27 C28 1.396(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.379(5) .
C29 C34 1.391(5) .
C30 C31 1.383(5) .
C30 H30 0.9300 .
C31 C32 1.371(5) .
C31 H31 0.9300 .
C32 C33 1.384(6) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
O1 C35 1.207(5) .
O2 C35 1.316(5) .
O2 H2O2 0.8200 .
O3 C37 1.218(6) .
O4 C37 1.326(7) .
O5A C39A 0.872(10) .
O5B C39A 1.33(2) .
O5B C39B 1.728(16) 2_566
C35 C36 1.493(6) .
C36 H36A 0.9601 .
C36 H36B 0.9598 .
C36 H36C 0.9601 .
C37 C38 1.455(7) .
C38 H38A 0.9601 .
C38 H38B 0.9599 .
C38 H38C 0.9601 .
C39A C39B 1.49(2) .
C39B O5B 1.728(16) 2_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.8(6) . .
C7 C1 C2 C3 179.8(4) . .
C1 C2 C3 C4 0.6(7) . .
C2 C3 C4 C5 -0.8(7) . .
C3 C4 C5 C6 1.2(7) . .
C4 C5 C6 C1 -1.4(6) . .
C2 C1 C6 C5 1.2(5) . .
C7 C1 C6 C5 -179.4(3) . .
C15 N2 C7 C8 0.0(4) . .
C15 N2 C7 C1 178.6(3) . .
C2 C1 C7 C8 -162.8(4) . .
C6 C1 C7 C8 17.9(6) . .
C2 C1 C7 N2 19.1(5) . .
C6 C1 C7 N2 -160.2(3) . .
N2 C7 C8 N1 0.7(4) . .
C1 C7 C8 N1 -177.7(3) . .
N2 C7 C8 C9 -176.7(3) . .
C1 C7 C8 C9 5.0(7) . .
C15 N1 C8 C7 -1.1(4) . .
C15 N1 C8 C9 176.6(3) . .
C7 C8 C9 C14 -127.0(4) . .
N1 C8 C9 C14 55.8(5) . .
C7 C8 C9 C10 54.8(6) . .
N1 C8 C9 C10 -122.4(4) . .
C14 C9 C10 C11 1.6(6) . .
C8 C9 C10 C11 179.9(4) . .
C9 C10 C11 C12 -1.2(8) . .
C10 C11 C12 C13 1.1(9) . .
C11 C12 C13 C14 -1.5(9) . .
C10 C9 C14 C13 -2.1(6) . .
C8 C9 C14 C13 179.7(4) . .
C12 C13 C14 C9 2.0(7) . .
C8 N1 C15 N2 1.1(4) . .
C8 N1 C15 C16 -174.0(3) . .
C7 N2 C15 N1 -0.7(4) . .
C7 N2 C15 C16 174.6(3) . .
N1 C15 C16 C17 173.6(4) . .
N2 C15 C16 C17 -1.0(6) . .
N1 C15 C16 S1 -1.6(5) . .
N2 C15 C16 S1 -176.2(3) . .
C19 S1 C16 C17 0.0(3) . .
C19 S1 C16 C15 176.0(3) . .
C15 C16 C17 C18 -175.5(3) . .
S1 C16 C17 C18 0.0(4) . .
C16 C17 C18 C19 -0.1(5) . .
C17 C18 C19 C20 -175.9(3) . .
C17 C18 C19 S1 0.2(4) . .
C16 S1 C19 C18 -0.1(3) . .
C16 S1 C19 C20 176.2(3) . .
C22 N4 C20 N3 -1.3(4) . .
C22 N4 C20 C19 176.1(3) . .
C21 N3 C20 N4 0.9(4) . .
C21 N3 C20 C19 -176.6(3) . .
C18 C19 C20 N4 0.8(6) . .
S1 C19 C20 N4 -174.9(3) . .
C18 C19 C20 N3 177.8(4) . .
S1 C19 C20 N3 2.2(5) . .
C20 N3 C21 C22 0.0(4) . .
C20 N3 C21 C29 -179.6(3) . .
N3 C21 C22 N4 -0.8(4) . .
C29 C21 C22 N4 178.7(3) . .
N3 C21 C22 C23 177.1(3) . .
C29 C21 C22 C23 -3.4(7) . .
C20 N4 C22 C21 1.3(4) . .
C20 N4 C22 C23 -176.8(3) . .
C21 C22 C23 C28 133.4(4) . .
N4 C22 C23 C28 -49.0(5) . .
C21 C22 C23 C24 -48.6(6) . .
N4 C22 C23 C24 129.0(4) . .
C28 C23 C24 C25 -1.0(6) . .
C22 C23 C24 C25 -179.1(4) . .
C23 C24 C25 C26 0.9(7) . .
C24 C25 C26 C27 -0.6(7) . .
C25 C26 C27 C28 0.5(7) . .
C24 C23 C28 C27 0.9(6) . .
C22 C23 C28 C27 179.0(4) . .
C26 C27 C28 C23 -0.7(7) . .
C22 C21 C29 C30 147.4(4) . .
N3 C21 C29 C30 -33.1(5) . .
C22 C21 C29 C34 -33.9(6) . .
N3 C21 C29 C34 145.6(3) . .
C34 C29 C30 C31 -1.5(5) . .
C21 C29 C30 C31 177.3(3) . .
C29 C30 C31 C32 1.3(6) . .
C30 C31 C32 C33 -0.7(6) . .
C31 C32 C33 C34 0.2(6) . .
C32 C33 C34 C29 -0.3(6) . .
C30 C29 C34 C33 0.9(5) . .
C21 C29 C34 C33 -177.8(3) . .
C39B O5B C39A O5A -135.9(12) 2_566 .
C39B O5B C39A C39B 43.7(10) 2_566 .
O5A C39A C39B O5B 123.6(13) . 2_566
O5B C39A C39B O5B -56.1(14) . 2_566
